6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine

C12H12FN3S — CID 106193063

IUPAC6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
SMILESFc1cc(NCCSc2ccccc2)ncn1
InChIInChI=1S/C12H12FN3S/c13-11-8-12(16-9-15-11)14-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16)
InChIKeyKSOFIQFWUHSOSR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.82
Rot. Bonds5

About 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine

6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106193063) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
PubChem CID106193063
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
SMILESFc1cc(NCCSc2ccccc2)ncn1
InChIInChI=1S/C12H12FN3S/c13-11-8-12(16-9-15-11)14-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16)
InChIKeyKSOFIQFWUHSOSR-UHFFFAOYSA-N
XLogP2.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193067
N-(2-phenylsulfanylethyl)-6-propylpyrimidin-4-amine
CID 61239569
6-fluoro-N-(2-phenylethyl)pyrimidin-4-amine
CID 115416444
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
N-[2-(3,5-difluorophenyl)ethyl]-6-fluoropyrimidin-4-amine
CID 113305702
2-N,2-N-dimethyl-4-N-(2-phenylsulfanylethyl)pyrimidine-2,4-diamine
CID 64831051
2-N-(2-phenylsulfanylethyl)pyrazine-2,6-diamine
CID 78989045
4-(2-phenylsulfanylethylamino)pyridine-2-carbonitrile
CID 55156654
4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
CID 79769087
5-methyl-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
CID 63208478
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
6-(2-phenylsulfanylethylamino)pyridine-3-carboxamide
CID 112722874

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine (CID 106193063) is 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine is Fc1cc(NCCSc2ccccc2)ncn1.
What is the InChIKey of 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is KSOFIQFWUHSOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c13-11-8-12(16-9-15-11)14-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16).
What are the key properties of 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 249.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).