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

C24H21FN8O2 — CID 11547351

IUPAC6-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H21FN8O2/c1-13-8-14(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/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33)/t19-/m0/s1
InChIKeyIRPUESBPHDXOQA-IBGZPJMESA-N
MW472.48 g/mol
LogP2.45
Rot. Bonds6

About 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

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 (PubChem CID 11547351) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID11547351
Molecular FormulaC24H21FN8O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name6-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
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C24H21FN8O2/c1-13-8-14(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/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33)/t19-/m0/s1
InChIKeyIRPUESBPHDXOQA-IBGZPJMESA-N
XLogP2.45
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[4-phenyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 118411448
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
5-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-1-(4-fluorophenyl)-N-methyl-1H-pyrazole-3-carboxamide
CID 118408794
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-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydro-3H-indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(3-oxoisoindolin-5-yl)-2-(1,2,4-triazol-1-ylamino)pyrimidin-4-yl]ethyl]acetamide
CID 129900606
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 10005253
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)ccc1F.
What is the InChIKey of 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?
The InChIKey is IRPUESBPHDXOQA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-13-8-14(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/h2-3,5-6,8-10,12,19H,4,7,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11547351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).