2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one

C13H12F2N4OS — CID 4816590

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N4OS/c1-6(21-13-18-10(16)5-11(17)19-13)12(20)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H4,16,17,18,19)
InChIKeyBEUPCXPQDJPHBK-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.28
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 4816590) has the molecular formula C13H12F2N4OS and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
PubChem CID4816590
Molecular FormulaC13H12F2N4OS
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1nc(N)cc(N)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H12F2N4OS/c1-6(21-13-18-10(16)5-11(17)19-13)12(20)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H4,16,17,18,19)
InChIKeyBEUPCXPQDJPHBK-UHFFFAOYSA-N
XLogP2.28
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one 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

1-(2,4-Difluorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethanone
CID 694586
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
4-Amino-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidine-5-carbonitrile
CID 648683
2-Amino-4-methylsulfanyl-6-phenacylsulfanylpyrimidine-5-carbonitrile
CID 683719
3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
CID 5713202
(E)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2-fluorophenyl)prop-2-en-1-one
CID 5713206
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
2-[(3-Fluorophenyl)methylthio]pyrimidine-4,6-diamine
CID 845666
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 849788
N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 859718
(E)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 5713207
2-Amino-4-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidine-5-carbonitrile
CID 683718

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one (CID 4816590) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one is CC(Sc1nc(N)cc(N)n1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is BEUPCXPQDJPHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4OS/c1-6(21-13-18-10(16)5-11(17)19-13)12(20)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H4,16,17,18,19).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 310.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 4816590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).