tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid

C68H66F3N11O11 — CID 162009764

IUPACtert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(CC(=O)O)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(CC(=O)OC(C)(C)C)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C29H31FN4O4.C25H23FN4O4.C14H12FN3O3/c1-17-11-19(6-9-22(17)30)15-31-27(36)24-14-25(33-16-32-24)28(37)34-23-10-7-20-12-18(5-8-21(20)23)13-26(35)38-29(2,3)4;1-14-8-16(3-6-19(14)26)12-27-24(33)21-11-22(29-13-28-21)25(34)30-20-7-4-17-9-15(10-23(31)32)2-5-18(17)20;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h5-6,8-9,11-12,14,16,23H,7,10,13,15H2,1-4H3,(H,31,36)(H,34,37);2-3,5-6,8-9,11,13,20H,4,7,10,12H2,1H3,(H,27,33)(H,30,34)(H,31,32);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)
InChIKeyYTHWANCXTVGUQG-UHFFFAOYSA-N
MW1270.34 g/mol
LogP8.61
Rot. Bonds18

About tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid

tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 162009764) has the molecular formula C68H66F3N11O11 and a molecular weight of 1270.34 g/mol. Its IUPAC name is tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
PubChem CID162009764
Molecular FormulaC68H66F3N11O11
Molecular Weight1270.34 g/mol
Exact Mass1269.49
IUPAC Nametert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(CC(=O)O)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(CC(=O)OC(C)(C)C)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C29H31FN4O4.C25H23FN4O4.C14H12FN3O3/c1-17-11-19(6-9-22(17)30)15-31-27(36)24-14-25(33-16-32-24)28(37)34-23-10-7-20-12-18(5-8-21(20)23)13-26(35)38-29(2,3)4;1-14-8-16(3-6-19(14)26)12-27-24(33)21-11-22(29-13-28-21)25(34)30-20-7-4-17-9-15(10-23(31)32)2-5-18(17)20;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h5-6,8-9,11-12,14,16,23H,7,10,13,15H2,1-4H3,(H,31,36)(H,34,37);2-3,5-6,8-9,11,13,20H,4,7,10,12H2,1H3,(H,27,33)(H,30,34)(H,31,32);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)
InChIKeyYTHWANCXTVGUQG-UHFFFAOYSA-N
XLogP8.61
TPSA323.74 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001270.34
LogP ≤ 58.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid with MolForge

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Related Compounds

(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11698612
1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003925
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25003926
1-[(2-amino-2-oxoethyl)-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25004604
1-{Carboxymethyl-[6-(4-fluoro-3-methyl-benzylcarbamoyl)-pyrimidin-4-ylmethyl]-amino}-4-methyl-indan-5-carboxylic acid
CID 25004605
1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(carboxymethyl)amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25006378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid (CID 162009764) is tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(CC(=O)O)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(CC(=O)OC(C)(C)C)ccc43)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.
What is the InChIKey of tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is YTHWANCXTVGUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4.C25H23FN4O4.C14H12FN3O3/c1-17-11-19(6-9-22(17)30)15-31-27(36)24-14-25(33-16-32-24)28(37)34-23-10-7-20-12-18(5-8-21(20)23)13-26(35)38-29(2,3)4;1-14-8-16(3-6-19(14)26)12-27-24(33)21-11-22(29-13-28-21)25(34)30-20-7-4-17-9-15(10-23(31)32)2-5-18(17)20;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h5-6,8-9,11-12,14,16,23H,7,10,13,15H2,1-4H3,(H,31,36)(H,34,37);2-3,5-6,8-9,11,13,20H,4,7,10,12H2,1H3,(H,27,33)(H,30,34)(H,31,32);2-5,7H,6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 1270.34 g/mol, XLogP of 8.61, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetate;2-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-inden-5-yl]acetic acid;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 162009764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).