N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide

C25H29N3O2S — CID 42739377

IUPACN-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C25H29N3O2S/c1-20-18-24(30)27(2)25(26-20)31-17-9-14-23(29)28(19-22-12-7-4-8-13-22)16-15-21-10-5-3-6-11-21/h3-8,10-13,18H,9,14-17,19H2,1-2H3
InChIKeyFJYQBTYTFAYBNX-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.23
Rot. Bonds10

About N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide

N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide (PubChem CID 42739377) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide
PubChem CID42739377
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide
SMILESCc1cc(=O)n(C)c(SCCCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C25H29N3O2S/c1-20-18-24(30)27(2)25(26-20)31-17-9-14-23(29)28(19-22-12-7-4-8-13-22)16-15-21-10-5-3-6-11-21/h3-8,10-13,18H,9,14-17,19H2,1-2H3
InChIKeyFJYQBTYTFAYBNX-UHFFFAOYSA-N
XLogP4.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4882757
N-tert-butyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42739366
N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
CID 42739384
N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
3-methyl-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748818
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 4801813
N-butan-2-yl-5-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42739350
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide?
The IUPAC name of N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide (CID 42739377) is N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide is Cc1cc(=O)n(C)c(SCCCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide?
The InChIKey is FJYQBTYTFAYBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-20-18-24(30)27(2)25(26-20)31-17-9-14-23(29)28(19-22-12-7-4-8-13-22)16-15-21-10-5-3-6-11-21/h3-8,10-13,18H,9,14-17,19H2,1-2H3.
What are the key properties of N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide?
N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide has a molecular weight of 435.59 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 42739377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).