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

C29H27ClN6O2 — CID 67757410

IUPAC2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(-c2ccccc2Cl)cc(=O)n1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C29H27ClN6O2/c1-2-3-8-27-31-26(24-6-4-5-7-25(24)30)17-28(37)36(27)18-20-11-15-23(16-12-20)38-19-21-9-13-22(14-10-21)29-32-34-35-33-29/h4-7,9-17H,2-3,8,18-19H2,1H3,(H,32,33,34,35)
InChIKeyGCNRRQAVSVMBBV-UHFFFAOYSA-N
MW527.03 g/mol
LogP5.71
Rot. Bonds10

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

2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one (PubChem CID 67757410) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
PubChem CID67757410
Molecular FormulaC29H27ClN6O2
Molecular Weight527.03 g/mol
Exact Mass526.19
IUPAC Name2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(-c2ccccc2Cl)cc(=O)n1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C29H27ClN6O2/c1-2-3-8-27-31-26(24-6-4-5-7-25(24)30)17-28(37)36(27)18-20-11-15-23(16-12-20)38-19-21-9-13-22(14-10-21)29-32-34-35-33-29/h4-7,9-17H,2-3,8,18-19H2,1H3,(H,32,33,34,35)
InChIKeyGCNRRQAVSVMBBV-UHFFFAOYSA-N
XLogP5.71
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

2-butyl-5-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one
CID 67757362
2-butyl-6-(phenoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 18942283
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
2-butyl-6-(2-chlorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 10414314
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
2-butyl-6-ethyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidin-4-one
CID 67940252
methyl 2-butyl-1-[[4-[[2-chloro-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxylate
CID 67756462
2-butyl-7-(4-fluorophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 15230389
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
5-butyl-2-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956762

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one (CID 67757410) is 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(-c2ccccc2Cl)cc(=O)n1Cc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one?
The InChIKey is GCNRRQAVSVMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-2-3-8-27-31-26(24-6-4-5-7-25(24)30)17-28(37)36(27)18-20-11-15-23(16-12-20)38-19-21-9-13-22(14-10-21)29-32-34-35-33-29/h4-7,9-17H,2-3,8,18-19H2,1H3,(H,32,33,34,35).
What are the key properties of 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one?
2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one has a molecular weight of 527.03 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(2-chlorophenyl)-3-[[4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 67757410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).