6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C34H35N7O2 — CID 139671562

IUPAC6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCc1nc(C)c(Cc2cccc(C(=O)N3CCCC3)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H35N7O2/c1-3-9-31-35-23(2)30(21-25-10-8-11-27(20-25)33(42)40-18-6-7-19-40)34(43)41(31)22-24-14-16-26(17-15-24)28-12-4-5-13-29(28)32-36-38-39-37-32/h4-5,8,10-17,20H,3,6-7,9,18-19,21-22H2,1-2H3,(H,36,37,38,39)
InChIKeyKGWPVWJACOMZTJ-UHFFFAOYSA-N
MW573.70 g/mol
LogP5.23
Rot. Bonds9

About 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 139671562) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID139671562
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Name6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCc1nc(C)c(Cc2cccc(C(=O)N3CCCC3)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H35N7O2/c1-3-9-31-35-23(2)30(21-25-10-8-11-27(20-25)33(42)40-18-6-7-19-40)34(43)41(31)22-24-14-16-26(17-15-24)28-12-4-5-13-29(28)32-36-38-39-37-32/h4-5,8,10-17,20H,3,6-7,9,18-19,21-22H2,1-2H3,(H,36,37,38,39)
InChIKeyKGWPVWJACOMZTJ-UHFFFAOYSA-N
XLogP5.23
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-(hydroxymethyl)phenyl]methyl]-6-methyl-2-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 67801817
ethyl 2-[4-methyl-6-oxo-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate
CID 54434758
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
3-[[4-methyl-2-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyrimidin-5-yl]methyl]benzoic acid
CID 67802473
3-[[1-[[3-bromo-2-[4-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-4-methyl-6-oxopyrimidin-5-yl]methyl]benzoic acid
CID 139662358
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
3-[2-[4-[[4-methyl-6-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 142534060
1-[2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-4-yl]piperidin-2-one
CID 139691089
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 139671562) is 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCc1nc(C)c(Cc2cccc(C(=O)N3CCCC3)c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is KGWPVWJACOMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-3-9-31-35-23(2)30(21-25-10-8-11-27(20-25)33(42)40-18-6-7-19-40)34(43)41(31)22-24-14-16-26(17-15-24)28-12-4-5-13-29(28)32-36-38-39-37-32/h4-5,8,10-17,20H,3,6-7,9,18-19,21-22H2,1-2H3,(H,36,37,38,39).
What are the key properties of 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 573.70 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-propyl-5-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139671562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).