1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C25H26N4O4 — CID 69266231

IUPAC1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(CNC3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C25H26N4O4/c1-15-19-8-9-22(21(19)7-6-20(15)25(31)32)26-13-17-11-23(29-14-28-17)24(30)27-12-16-4-3-5-18(10-16)33-2/h3-7,10-11,14,22,26H,8-9,12-13H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyQCTVATLDBVYFPX-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.20
Rot. Bonds8

About 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 69266231) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID69266231
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(CNC3CCc4c3ccc(C(=O)O)c4C)ncn2)c1
InChIInChI=1S/C25H26N4O4/c1-15-19-8-9-22(21(19)7-6-20(15)25(31)32)26-13-17-11-23(29-14-28-17)24(30)27-12-16-4-3-5-18(10-16)33-2/h3-7,10-11,14,22,26H,8-9,12-13H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyQCTVATLDBVYFPX-UHFFFAOYSA-N
XLogP3.20
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 69266231) is 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COc1cccc(CNC(=O)c2cc(CNC3CCc4c3ccc(C(=O)O)c4C)ncn2)c1.
What is the InChIKey of 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is QCTVATLDBVYFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-19-8-9-22(21(19)7-6-20(15)25(31)32)26-13-17-11-23(29-14-28-17)24(30)27-12-16-4-3-5-18(10-16)33-2/h3-7,10-11,14,22,26H,8-9,12-13H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 69266231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).