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

C25H24FN9O2 — CID 11497021

IUPAC2-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(-c3nn[nH]n3)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C25H24FN9O2/c1-12-9-14(3-7-18(12)26)11-28-23(36)20-10-21(31-25(27)30-20)24(37)29-19-8-6-15-13(2)16(4-5-17(15)19)22-32-34-35-33-22/h3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,28,36)(H,29,37)(H2,27,30,31)(H,32,33,34,35)/t19-/m0/s1
InChIKeyIALIJMFNCIYGDR-IBGZPJMESA-N
MW501.53 g/mol
LogP2.34
Rot. Bonds6

About 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

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 (PubChem CID 11497021) has the molecular formula C25H24FN9O2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID11497021
Molecular FormulaC25H24FN9O2
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name2-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(-c3nn[nH]n3)c4C)nc(N)n2)ccc1F
InChIInChI=1S/C25H24FN9O2/c1-12-9-14(3-7-18(12)26)11-28-23(36)20-10-21(31-25(27)30-20)24(37)29-19-8-6-15-13(2)16(4-5-17(15)19)22-32-34-35-33-22/h3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,28,36)(H,29,37)(H2,27,30,31)(H,32,33,34,35)/t19-/m0/s1
InChIKeyIALIJMFNCIYGDR-IBGZPJMESA-N
XLogP2.34
TPSA164.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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
(R)-N-(5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)-6-methylpyrimidine-4-carboxamide
CID 139412611
US10450301, Example 56
CID 145751533
US10450301, Example 176
CID 145751631
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(-c3nn[nH]n3)c4C)nc(N)n2)ccc1F.
What is the InChIKey of 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?
The InChIKey is IALIJMFNCIYGDR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24FN9O2/c1-12-9-14(3-7-18(12)26)11-28-23(36)20-10-21(31-25(27)30-20)24(37)29-19-8-6-15-13(2)16(4-5-17(15)19)22-32-34-35-33-22/h3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,28,36)(H,29,37)(H2,27,30,31)(H,32,33,34,35)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11497021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).