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

C27H27N9O2 — CID 51348032

IUPAC6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C27H27N9O2/c1-4-5-10-24-22(26(37)36(17(2)31-24)27-29-15-19(38-3)16-30-27)13-18-11-12-23(28-14-18)20-8-6-7-9-21(20)25-32-34-35-33-25/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,32,33,34,35)
InChIKeyNJTMMWFQHDZYSM-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.52
Rot. Bonds9

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

6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one (PubChem CID 51348032) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
PubChem CID51348032
Molecular FormulaC27H27N9O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C27H27N9O2/c1-4-5-10-24-22(26(37)36(17(2)31-24)27-29-15-19(38-3)16-30-27)13-18-11-12-23(28-14-18)20-8-6-7-9-21(20)25-32-34-35-33-25/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,32,33,34,35)
InChIKeyNJTMMWFQHDZYSM-UHFFFAOYSA-N
XLogP3.52
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.52
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-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371781
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
2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile
CID 67979596
2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979300
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
2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371783
4-butyl-5-(2,2-dimethylpropyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]-1H-imidazol-2-one
CID 67833969

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one?
The IUPAC name of 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) is 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one is CCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one?
The InChIKey is NJTMMWFQHDZYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O2/c1-4-5-10-24-22(26(37)36(17(2)31-24)27-29-15-19(38-3)16-30-27)13-18-11-12-23(28-14-18)20-8-6-7-9-21(20)25-32-34-35-33-25/h6-9,11-12,14-16H,4-5,10,13H2,1-3H3,(H,32,33,34,35).
What are the key properties of 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one?
6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one has a molecular weight of 509.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 51348032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).