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

C27H26FN7O2 — CID 11511661

IUPAC6-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
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C27H26FN7O2/c1-3-17-10-16(4-8-21(17)28)13-29-26(36)23-12-24(31-14-30-23)27(37)33-22-9-6-18-11-19(5-7-20(18)22)25-32-15(2)34-35-25/h4-5,7-8,10-12,14,22H,3,6,9,13H2,1-2H3,(H,29,36)(H,33,37)(H,32,34,35)/t22-/m0/s1
InChIKeyMZLKXRWMZBFWGR-QFIPXVFZSA-N
MW499.55 g/mol
LogP3.62
Rot. Bonds7

About 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

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 (PubChem CID 11511661) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11511661
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name6-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
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C27H26FN7O2/c1-3-17-10-16(4-8-21(17)28)13-29-26(36)23-12-24(31-14-30-23)27(37)33-22-9-6-18-11-19(5-7-20(18)22)25-32-15(2)34-35-25/h4-5,7-8,10-12,14,22H,3,6,9,13H2,1-2H3,(H,29,36)(H,33,37)(H,32,34,35)/t22-/m0/s1
InChIKeyMZLKXRWMZBFWGR-QFIPXVFZSA-N
XLogP3.62
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(R)-N-(5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-6-methylpyrimidine-4-carboxamide
CID 139412611
N-(2-(acetamidomethyl)-4-phenylpyrimidin-5-yl)-2-fluoro-5-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393379
5-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-1-(4-fluorophenyl)-N-methyl-1H-pyrazole-3-carboxamide
CID 118408794
US10450301, Example 177
CID 135388281
4-N-(5-cyano-3,3-difluoro-1,2-dihydroinden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686287
N-(5-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-2-methylpyrimidine-4-carboxamide
CID 139412927
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-6-methylpyrimidine-4-carboxamide
CID 139413132
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-[(4-fluoro-3-methoxyphenyl)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 11512370
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5n[nH]c(C)n5)ccc43)ncn2)ccc1F.
What is the InChIKey of 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?
The InChIKey is MZLKXRWMZBFWGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-3-17-10-16(4-8-21(17)28)13-29-26(36)23-12-24(31-14-30-23)27(37)33-22-9-6-18-11-19(5-7-20(18)22)25-32-15(2)34-35-25/h4-5,7-8,10-12,14,22H,3,6,9,13H2,1-2H3,(H,29,36)(H,33,37)(H,32,34,35)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11511661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).