N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide

C19H24FN3O2S — CID 42738014

IUPACN-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C19H24FN3O2S/c1-4-5-10-21-17(24)12-26-19-22-13(2)16(18(25)23(19)3)11-14-6-8-15(20)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,21,24)
InChIKeyQMVNNSNGGYRLAT-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.83
Rot. Bonds8

About N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide

N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 42738014) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID42738014
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC NameN-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCCCCNC(=O)CSc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C19H24FN3O2S/c1-4-5-10-21-17(24)12-26-19-22-13(2)16(18(25)23(19)3)11-14-6-8-15(20)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,21,24)
InChIKeyQMVNNSNGGYRLAT-UHFFFAOYSA-N
XLogP2.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42738043
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4652456
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-pentylpentanamide
CID 42738060
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-hexylpentanamide
CID 42738057
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propan-2-ylhexanamide
CID 42739762
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
N-butyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 42740064
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 42739903

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 42738014) is N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide is CCCCNC(=O)CSc1nc(C)c(Cc2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QMVNNSNGGYRLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-4-5-10-21-17(24)12-26-19-22-13(2)16(18(25)23(19)3)11-14-6-8-15(20)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,21,24).
What are the key properties of N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 377.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42738014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).