6-N-[(5-ethylthiophen-3-yl)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

C25H25N7O2S — CID 58686319

IUPAC6-N-[(5-ethylthiophen-3-yl)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
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C)n5)ccc43)ncn2)cs1
InChIInChI=1S/C25H25N7O2S/c1-3-18-8-15(12-35-18)11-26-24(33)21-10-22(28-13-27-21)25(34)30-20-7-5-16-9-17(4-6-19(16)20)23-29-14(2)31-32-23/h4,6,8-10,12-13,20H,3,5,7,11H2,1-2H3,(H,26,33)(H,30,34)(H,29,31,32)/t20-/m0/s1
InChIKeyRBHLQQJWBOVKBY-FQEVSTJZSA-N
MW487.59 g/mol
LogP3.54
Rot. Bonds7

About 6-N-[(5-ethylthiophen-3-yl)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

6-N-[(5-ethylthiophen-3-yl)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 (PubChem CID 58686319) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 6-N-[(5-ethylthiophen-3-yl)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.

Molecular Properties

Compound Name6-N-[(5-ethylthiophen-3-yl)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
PubChem CID58686319
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name6-N-[(5-ethylthiophen-3-yl)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
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C)n5)ccc43)ncn2)cs1
InChIInChI=1S/C25H25N7O2S/c1-3-18-8-15(12-35-18)11-26-24(33)21-10-22(28-13-27-21)25(34)30-20-7-5-16-9-17(4-6-19(16)20)23-29-14(2)31-32-23/h4,6,8-10,12-13,20H,3,5,7,11H2,1-2H3,(H,26,33)(H,30,34)(H,29,31,32)/t20-/m0/s1
InChIKeyRBHLQQJWBOVKBY-FQEVSTJZSA-N
XLogP3.54
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[(5-methylthiophen-3-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686508
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686662
6-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686847
4-N-[(1S)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(2-propan-2-yl-2,3-dihydrothiophen-4-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 143273422
6-N-[(2-methyl-1-benzofuran-6-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686938
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686882
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
6-N-[(5-ethylfuran-3-yl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686306
6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686152
6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686432
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
4-N-[(1S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686187

Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-ethylthiophen-3-yl)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?
The IUPAC name of 6-N-[(5-ethylthiophen-3-yl)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 58686319) is 6-N-[(5-ethylthiophen-3-yl)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.
What is the SMILES notation for 6-N-[(5-ethylthiophen-3-yl)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?
The canonical SMILES for 6-N-[(5-ethylthiophen-3-yl)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 is CCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C)n5)ccc43)ncn2)cs1.
What is the InChIKey of 6-N-[(5-ethylthiophen-3-yl)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?
The InChIKey is RBHLQQJWBOVKBY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-3-18-8-15(12-35-18)11-26-24(33)21-10-22(28-13-27-21)25(34)30-20-7-5-16-9-17(4-6-19(16)20)23-29-14(2)31-32-23/h4,6,8-10,12-13,20H,3,5,7,11H2,1-2H3,(H,26,33)(H,30,34)(H,29,31,32)/t20-/m0/s1.
What are the key properties of 6-N-[(5-ethylthiophen-3-yl)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?
6-N-[(5-ethylthiophen-3-yl)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 has a molecular weight of 487.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-ethylthiophen-3-yl)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 is sourced from PubChem (CID 58686319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).