6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C27H26N8O3 — CID 58686568

IUPAC6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCC1(C)Cc2cc(CNC(=O)c3cc(C(=O)N[C@@H]4CCc5cc(-c6nn[nH]n6)ccc54)ncn3)ccc2O1
InChIInChI=1S/C27H26N8O3/c1-27(2)12-18-9-15(3-8-23(18)38-27)13-28-25(36)21-11-22(30-14-29-21)26(37)31-20-7-5-16-10-17(4-6-19(16)20)24-32-34-35-33-24/h3-4,6,8-11,14,20H,5,7,12-13H2,1-2H3,(H,28,36)(H,31,37)(H,32,33,34,35)/t20-/m1/s1
InChIKeyPHGQAFZOCCFBGF-HXUWFJFHSA-N
MW510.56 g/mol
LogP2.72
Rot. Bonds6

About 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686568) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID58686568
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCC1(C)Cc2cc(CNC(=O)c3cc(C(=O)N[C@@H]4CCc5cc(-c6nn[nH]n6)ccc54)ncn3)ccc2O1
InChIInChI=1S/C27H26N8O3/c1-27(2)12-18-9-15(3-8-23(18)38-27)13-28-25(36)21-11-22(30-14-29-21)26(37)31-20-7-5-16-10-17(4-6-19(16)20)24-32-34-35-33-24/h3-4,6,8-11,14,20H,5,7,12-13H2,1-2H3,(H,28,36)(H,31,37)(H,32,33,34,35)/t20-/m1/s1
InChIKeyPHGQAFZOCCFBGF-HXUWFJFHSA-N
XLogP2.72
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686568) is 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is CC1(C)Cc2cc(CNC(=O)c3cc(C(=O)N[C@@H]4CCc5cc(-c6nn[nH]n6)ccc54)ncn3)ccc2O1.
What is the InChIKey of 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is PHGQAFZOCCFBGF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-27(2)12-18-9-15(3-8-23(18)38-27)13-28-25(36)21-11-22(30-14-29-21)26(37)31-20-7-5-16-10-17(4-6-19(16)20)24-32-34-35-33-24/h3-4,6,8-11,14,20H,5,7,12-13H2,1-2H3,(H,28,36)(H,31,37)(H,32,33,34,35)/t20-/m1/s1.
What are the key properties of 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 510.56 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4-N-[(1R)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).