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

C30H36N8O2 — CID 54277224

IUPAC2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N8O2/c1-4-5-10-27-31-21(2)26(19-28(39)37-17-15-36(3)16-18-37)30(40)38(27)20-22-11-13-23(14-12-22)24-8-6-7-9-25(24)29-32-34-35-33-29/h6-9,11-14H,4-5,10,15-20H2,1-3H3,(H,32,33,34,35)
InChIKeyROFYPCIHLWPSGO-UHFFFAOYSA-N
MW540.67 g/mol
LogP3.11
Rot. Bonds9

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

2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (PubChem CID 54277224) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
PubChem CID54277224
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
SMILESCCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H36N8O2/c1-4-5-10-27-31-21(2)26(19-28(39)37-17-15-36(3)16-18-37)30(40)38(27)20-22-11-13-23(14-12-22)24-8-6-7-9-25(24)29-32-34-35-33-29/h6-9,11-14H,4-5,10,15-20H2,1-3H3,(H,32,33,34,35)
InChIKeyROFYPCIHLWPSGO-UHFFFAOYSA-N
XLogP3.11
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.11
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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one (CID 54277224) is 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is CCCCc1nc(C)c(CC(=O)N2CCN(C)CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
The InChIKey is ROFYPCIHLWPSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-4-5-10-27-31-21(2)26(19-28(39)37-17-15-36(3)16-18-37)30(40)38(27)20-22-11-13-23(14-12-22)24-8-6-7-9-25(24)29-32-34-35-33-29/h6-9,11-14H,4-5,10,15-20H2,1-3H3,(H,32,33,34,35).
What are the key properties of 2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one?
2-butyl-6-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one has a molecular weight of 540.67 g/mol, XLogP of 3.11, 9 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-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 54277224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).