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

C30H35N7O3 — CID 54393565

IUPAC2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CCC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H35N7O3/c1-3-4-9-27-31-21(2)24(14-15-28(38)36-16-18-40-19-17-36)30(39)37(27)20-22-10-12-23(13-11-22)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-8,10-13H,3-4,9,14-20H2,1-2H3,(H,32,33,34,35)
InChIKeyVIIUQRYTTGGTGH-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.58
Rot. Bonds10

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

2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 54393565) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID54393565
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CCC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H35N7O3/c1-3-4-9-27-31-21(2)24(14-15-28(38)36-16-18-40-19-17-36)30(39)37(27)20-22-10-12-23(13-11-22)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-8,10-13H,3-4,9,14-20H2,1-2H3,(H,32,33,34,35)
InChIKeyVIIUQRYTTGGTGH-UHFFFAOYSA-N
XLogP3.58
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 54393565) is 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CCC(=O)N2CCOCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is VIIUQRYTTGGTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-3-4-9-27-31-21(2)24(14-15-28(38)36-16-18-40-19-17-36)30(39)37(27)20-22-10-12-23(13-11-22)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-8,10-13H,3-4,9,14-20H2,1-2H3,(H,32,33,34,35).
What are the key properties of 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 541.66 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-5-(3-morpholin-4-yl-3-oxopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 54393565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).