4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one

C15H16FN3OS — CID 40663094

IUPAC4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCc1cc(N)nc(SCCCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C15H16FN3OS/c1-10-9-14(17)19-15(18-10)21-8-2-3-13(20)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyDSKUIXPYMZNHIJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.26
Rot. Bonds6

About 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one

4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one (PubChem CID 40663094) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
PubChem CID40663094
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCc1cc(N)nc(SCCCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C15H16FN3OS/c1-10-9-14(17)19-15(18-10)21-8-2-3-13(20)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyDSKUIXPYMZNHIJ-UHFFFAOYSA-N
XLogP3.26
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.26
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

2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135924675
2-(3-fluoropropylsulfanyl)-6-methylpyrimidin-4-amine
CID 81434419
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372
5-(4-amino-6-methylpyrimidin-2-yl)sulfanylpentan-1-ol
CID 60613840
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-methylpropanamide
CID 115331106
1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218452
2-(2-fluoroethylsulfanyl)-6-methylpyrimidin-4-amine
CID 79026200
4-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 7538378
N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzamide
CID 664776
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78803609

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one (CID 40663094) is 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one is Cc1cc(N)nc(SCCCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
The InChIKey is DSKUIXPYMZNHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-10-9-14(17)19-15(18-10)21-8-2-3-13(20)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19).
What are the key properties of 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one has a molecular weight of 305.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 40663094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).