6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C25H23FN8O3 — CID 11504293

IUPAC6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nnn(C)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C25H23FN8O3/c1-34-32-23(31-33-34)16-4-6-17-15(10-16)5-8-19(17)30-25(36)21-11-20(28-13-29-21)24(35)27-12-14-3-7-18(26)22(9-14)37-2/h3-4,6-7,9-11,13,19H,5,8,12H2,1-2H3,(H,27,35)(H,30,36)/t19-/m0/s1
InChIKeyCBFRCKWJNOJTCC-IBGZPJMESA-N
MW502.51 g/mol
LogP2.16
Rot. Bonds7

About 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 11504293) has the molecular formula C25H23FN8O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID11504293
Molecular FormulaC25H23FN8O3
Molecular Weight502.51 g/mol
Exact Mass502.19
IUPAC Name6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nnn(C)n5)ccc43)ncn2)ccc1F
InChIInChI=1S/C25H23FN8O3/c1-34-32-23(31-33-34)16-4-6-17-15(10-16)5-8-19(17)30-25(36)21-11-20(28-13-29-21)24(35)27-12-14-3-7-18(26)22(9-14)37-2/h3-4,6-7,9-11,13,19H,5,8,12H2,1-2H3,(H,27,35)(H,30,36)/t19-/m0/s1
InChIKeyCBFRCKWJNOJTCC-IBGZPJMESA-N
XLogP2.16
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

N-cyclopropyl-4-[6-(3-methoxybenzoyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735120
US11440913, Example 396
CID 155074162
US11440913, Example 430
CID 142580881
US10968199, Example 22
CID 146411808
US11440913, Example 394
CID 155074133
US11440913, Example 360
CID 155074276
US11440913, Example 361
CID 155074279
US11440913, Example 359
CID 155089158
US11440913, Example 429
CID 165437153
N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134793576
N-[2-(4-methoxyphenyl)ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134795597
8-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 134800262

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 11504293) is 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is COc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nnn(C)n5)ccc43)ncn2)ccc1F.
What is the InChIKey of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is CBFRCKWJNOJTCC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN8O3/c1-34-32-23(31-33-34)16-4-6-17-15(10-16)5-8-19(17)30-25(36)21-11-20(28-13-29-21)24(35)27-12-14-3-7-18(26)22(9-14)37-2/h3-4,6-7,9-11,13,19H,5,8,12H2,1-2H3,(H,27,35)(H,30,36)/t19-/m0/s1.
What are the key properties of 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 502.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 11504293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).