4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C52H59FN16O4 — CID 143272661

IUPAC4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCC.Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F.Cc1ccc(CNC(=O)c2cc(C(=O)NC3CCc4cc(C(NN)N(C)N)ccc43)ncn2)cc1C
InChIInChI=1S/C26H32N8O2.C24H21FN8O2.C2H6/c1-15-4-5-17(10-16(15)2)13-29-25(35)22-12-23(31-14-30-22)26(36)32-21-9-7-18-11-19(6-8-20(18)21)24(33-27)34(3)28;1-13-8-14(2-6-18(13)25)11-26-23(34)20-10-21(28-12-27-20)24(35)29-19-7-4-15-9-16(3-5-17(15)19)22-30-32-33-31-22;1-2/h4-6,8,10-12,14,21,24,33H,7,9,13,27-28H2,1-3H3,(H,29,35)(H,32,36);2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33);1-2H3
InChIKeyNLKDUNZMYYMNIP-UHFFFAOYSA-N
MW991.15 g/mol
LogP5.19
Rot. Bonds14

About 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143272661) has the molecular formula C52H59FN16O4 and a molecular weight of 991.15 g/mol. Its IUPAC name is 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID143272661
Molecular FormulaC52H59FN16O4
Molecular Weight991.15 g/mol
Exact Mass990.49
IUPAC Name4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCC.Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F.Cc1ccc(CNC(=O)c2cc(C(=O)NC3CCc4cc(C(NN)N(C)N)ccc43)ncn2)cc1C
InChIInChI=1S/C26H32N8O2.C24H21FN8O2.C2H6/c1-15-4-5-17(10-16(15)2)13-29-25(35)22-12-23(31-14-30-22)26(36)32-21-9-7-18-11-19(6-8-20(18)21)24(33-27)34(3)28;1-13-8-14(2-6-18(13)25)11-26-23(34)20-10-21(28-12-27-20)24(35)29-19-7-4-15-9-16(3-5-17(15)19)22-30-32-33-31-22;1-2/h4-6,8,10-12,14,21,24,33H,7,9,13,27-28H2,1-3H3,(H,29,35)(H,32,36);2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33);1-2H3
InChIKeyNLKDUNZMYYMNIP-UHFFFAOYSA-N
XLogP5.19
TPSA289.73 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.15
LogP ≤ 55.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

4-N-[(1S)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916818
4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916802
2-amino-6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11497021
6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11511661
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11518705
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11547351
6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11556081
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11576720
6-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxy-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11598773
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11606292
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-5-(1-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11627235
6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11692493

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 143272661) is 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is CC.Cc1cc(CNC(=O)c2cc(C(=O)NC3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F.Cc1ccc(CNC(=O)c2cc(C(=O)NC3CCc4cc(C(NN)N(C)N)ccc43)ncn2)cc1C.
What is the InChIKey of 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is NLKDUNZMYYMNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2.C24H21FN8O2.C2H6/c1-15-4-5-17(10-16(15)2)13-29-25(35)22-12-23(31-14-30-22)26(36)32-21-9-7-18-11-19(6-8-20(18)21)24(33-27)34(3)28;1-13-8-14(2-6-18(13)25)11-26-23(34)20-10-21(28-12-27-20)24(35)29-19-7-4-15-9-16(3-5-17(15)19)22-30-32-33-31-22;1-2/h4-6,8,10-12,14,21,24,33H,7,9,13,27-28H2,1-3H3,(H,29,35)(H,32,36);2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33);1-2H3.
What are the key properties of 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 991.15 g/mol, XLogP of 5.19, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[[amino(methyl)amino]-hydrazinylmethyl]-2,3-dihydro-1H-inden-1-yl]-6-N-[(3,4-dimethylphenyl)methyl]pyrimidine-4,6-dicarboxamide;ethane;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143272661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).