6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

C31H30N8O — CID 46947564

IUPAC6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2nc3ccccc3n2C)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H30N8O/c1-4-5-12-26-25(30(40)39(20(2)32-26)31-33-27-13-8-9-14-28(27)38(31)3)19-21-15-17-22(18-16-21)23-10-6-7-11-24(23)29-34-36-37-35-29/h6-11,13-18H,4-5,12,19H2,1-3H3,(H,34,35,36,37)
InChIKeyBVHMWXLDMCMMHN-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.21
Rot. Bonds8

About 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one

6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 46947564) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID46947564
Molecular FormulaC31H30N8O
Molecular Weight530.64 g/mol
Exact Mass530.25
IUPAC Name6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2nc3ccccc3n2C)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C31H30N8O/c1-4-5-12-26-25(30(40)39(20(2)32-26)31-33-27-13-8-9-14-28(27)38(31)3)19-21-15-17-22(18-16-21)23-10-6-7-11-24(23)29-34-36-37-35-29/h6-11,13-18H,4-5,12,19H2,1-3H3,(H,34,35,36,37)
InChIKeyBVHMWXLDMCMMHN-UHFFFAOYSA-N
XLogP5.21
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-butyl-2-methyl-3-(5-propoxypyrimidin-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945381
2-[2-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]pyrimidin-5-yl]oxyacetamide
CID 58075166
6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945782
2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 87118850
6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 10696603
CID 54578172
CID 54578172
6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
CID 51348032
4-butyl-2-methyl-6-methylsulfonyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine
CID 154148882
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767
7-butyl-N,N,5-trimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CID 139638314
N-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]acetamide
CID 154289946
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 46947564) is 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)n(-c2nc3ccccc3n2C)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is BVHMWXLDMCMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-4-5-12-26-25(30(40)39(20(2)32-26)31-33-27-13-8-9-14-28(27)38(31)3)19-21-15-17-22(18-16-21)23-10-6-7-11-24(23)29-34-36-37-35-29/h6-11,13-18H,4-5,12,19H2,1-3H3,(H,34,35,36,37).
What are the key properties of 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 530.64 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 46947564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).