2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one

C38H46N4O2S — CID 42658899

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c(=O)c1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H46N4O2S/c1-28-33(27-29-18-20-32(21-19-29)38(2,3)4)36(44)40(5)37(39-28)45-26-12-17-34(43)41-22-24-42(25-23-41)35(30-13-8-6-9-14-30)31-15-10-7-11-16-31/h6-11,13-16,18-21,35H,12,17,22-27H2,1-5H3
InChIKeyGFANOAUTAFFIJB-UHFFFAOYSA-N
MW622.88 g/mol
LogP6.78
Rot. Bonds10

About 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one

2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 42658899) has the molecular formula C38H46N4O2S and a molecular weight of 622.88 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
PubChem CID42658899
Molecular FormulaC38H46N4O2S
Molecular Weight622.88 g/mol
Exact Mass622.33
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c(=O)c1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H46N4O2S/c1-28-33(27-29-18-20-32(21-19-29)38(2,3)4)36(44)40(5)37(39-28)45-26-12-17-34(43)41-22-24-42(25-23-41)35(30-13-8-6-9-14-30)31-15-10-7-11-16-31/h6-11,13-16,18-21,35H,12,17,22-27H2,1-5H3
InChIKeyGFANOAUTAFFIJB-UHFFFAOYSA-N
XLogP6.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42739917
5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738630
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[5-[4-(2-methylphenyl)piperazin-1-yl]-5-oxopentyl]sulfanylpyrimidin-4-one
CID 42739536
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
CID 42739824
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
4-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 3585186
2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739591
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42739904
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 42730682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one (CID 42658899) is 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one is Cc1nc(SCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c(=O)c1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is GFANOAUTAFFIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O2S/c1-28-33(27-29-18-20-32(21-19-29)38(2,3)4)36(44)40(5)37(39-28)45-26-12-17-34(43)41-22-24-42(25-23-41)35(30-13-8-6-9-14-30)31-15-10-7-11-16-31/h6-11,13-16,18-21,35H,12,17,22-27H2,1-5H3.
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one?
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 622.88 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 42658899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).