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

C33H34N8O3 — CID 46945782

IUPAC6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2ncc(OC3CCC(=O)CC3)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H34N8O3/c1-3-4-9-30-29(18-22-10-12-23(13-11-22)27-7-5-6-8-28(27)31-37-39-40-38-31)32(43)41(21(2)36-30)33-34-19-26(20-35-33)44-25-16-14-24(42)15-17-25/h5-8,10-13,19-20,25H,3-4,9,14-18H2,1-2H3,(H,37,38,39,40)
InChIKeyNKFYXBSNGPUCDZ-UHFFFAOYSA-N
MW590.69 g/mol
LogP5.00
Rot. Bonds10

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

6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 46945782) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID46945782
Molecular FormulaC33H34N8O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2ncc(OC3CCC(=O)CC3)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C33H34N8O3/c1-3-4-9-30-29(18-22-10-12-23(13-11-22)27-7-5-6-8-28(27)31-37-39-40-38-31)32(43)41(21(2)36-30)33-34-19-26(20-35-33)44-25-16-14-24(42)15-17-25/h5-8,10-13,19-20,25H,3-4,9,14-18H2,1-2H3,(H,37,38,39,40)
InChIKeyNKFYXBSNGPUCDZ-UHFFFAOYSA-N
XLogP5.00
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
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-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
CID 51348032
6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46947564
2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109
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
4-butyl-2-methyl-6-methylsulfonyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine
CID 154148882
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
2-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxyacetic acid
CID 154323592
1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 54332669

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 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) is 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-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-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)n(-c2ncc(OC3CCC(=O)CC3)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is NKFYXBSNGPUCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-3-4-9-30-29(18-22-10-12-23(13-11-22)27-7-5-6-8-28(27)31-37-39-40-38-31)32(43)41(21(2)36-30)33-34-19-26(20-35-33)44-25-16-14-24(42)15-17-25/h5-8,10-13,19-20,25H,3-4,9,14-18H2,1-2H3,(H,37,38,39,40).
What are the key properties of 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 590.69 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 46945782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).