4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide

C24H18N6O2 — CID 58686204

IUPAC4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES[C-]#[N+]c1cccc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)c1
InChIInChI=1S/C24H18N6O2/c1-26-18-4-2-3-16(10-18)13-27-23(31)21-11-22(29-14-28-21)24(32)30-20-8-6-17-9-15(12-25)5-7-19(17)20/h2-5,7,9-11,14,20H,6,8,13H2,(H,27,31)(H,30,32)/t20-/m1/s1
InChIKeyGAMCSOFZNJVGCK-HXUWFJFHSA-N
MW422.45 g/mol
LogP3.25
Rot. Bonds5

About 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686204) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58686204
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES[C-]#[N+]c1cccc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)c1
InChIInChI=1S/C24H18N6O2/c1-26-18-4-2-3-16(10-18)13-27-23(31)21-11-22(29-14-28-21)24(32)30-20-8-6-17-9-15(12-25)5-7-19(17)20/h2-5,7,9-11,14,20H,6,8,13H2,(H,27,31)(H,30,32)/t20-/m1/s1
InChIKeyGAMCSOFZNJVGCK-HXUWFJFHSA-N
XLogP3.25
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(5-propan-2-ylfuran-3-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686969
6-N-[(1-tert-butylpyrazol-4-yl)methyl]-4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686575
4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[[2-(trifluoromethyl)-1-benzofuran-6-yl]methyl]pyrimidine-4,6-dicarboxamide
CID 58686279
5-cyano-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyridine-2-carboxamide
CID 138494572
4-N-[(6E)-6-bromo-13-cyano-8-methylidene-4-azabicyclo[9.4.0]pentadeca-1(11),4,6,12,14-pentaen-2-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143273058
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
4-N-(5-cyanospiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686675
4-N-[(1S)-5-cyano-2,2-dimethyl-1,3-dihydroinden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686318
6-N-[(4-fluorophenyl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58687132
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
4-N-[(6S)-2-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686252
5-cyano-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-3-methoxypyridine-2-carboxamide
CID 138494566

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58686204) is 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide is [C-]#[N+]c1cccc(CNC(=O)c2cc(C(=O)N[C@@H]3CCc4cc(C#N)ccc43)ncn2)c1.
What is the InChIKey of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is GAMCSOFZNJVGCK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18N6O2/c1-26-18-4-2-3-16(10-18)13-27-23(31)21-11-22(29-14-28-21)24(32)30-20-8-6-17-9-15(12-25)5-7-19(17)20/h2-5,7,9-11,14,20H,6,8,13H2,(H,27,31)(H,30,32)/t20-/m1/s1.
What are the key properties of 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 422.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-isocyanophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).