4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine

C12H13FN4OS — CID 123389016

IUPAC4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine
SMILESCS(N)(=O)=Cc1cc(F)cc(-c2ccnc(N)n2)c1
InChIInChI=1S/C12H13FN4OS/c1-19(15,18)7-8-4-9(6-10(13)5-8)11-2-3-16-12(14)17-11/h2-7H,1H3,(H2,15,18)(H2,14,16,17)
InChIKeyZKTHGOBJVYGQKP-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.80
Rot. Bonds2

About 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine

4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine (PubChem CID 123389016) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine
PubChem CID123389016
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine
SMILESCS(N)(=O)=Cc1cc(F)cc(-c2ccnc(N)n2)c1
InChIInChI=1S/C12H13FN4OS/c1-19(15,18)7-8-4-9(6-10(13)5-8)11-2-3-16-12(14)17-11/h2-7H,1H3,(H2,15,18)(H2,14,16,17)
InChIKeyZKTHGOBJVYGQKP-UHFFFAOYSA-N
XLogP0.80
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(6-amino-3-pyridinyl)pyrimidin-2-amine
CID 130204719
3-(2-aminopyrimidin-4-yl)-2-(2,4-difluorophenyl)imidazo[1,2-a]pyridine-7-carbaldehyde
CID 24746039
4-methylsulfonylpyrimidin-2-amine
CID 75355599
4-(3-aminophenyl)pyrimidin-2-amine
CID 55250731
5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)pyrimidin-2-amine
CID 67983118
4-(2-aminopyrimidin-4-yl)-N-ethyl-N-methylbenzenesulfonamide
CID 132521537
4-[2-(4-fluorophenyl)-3-pyridinyl]pyrimidin-2-amine
CID 10220968
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154957970
4-(4-fluorophenyl)-5-(2-methyl-4-pyridinyl)pyrimidin-2-amine
CID 175370030
4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine
CID 134392284
4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-amine
CID 67073877
4-(5-bromo-3-pyridinyl)pyrimidin-2-amine
CID 53426314

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine (CID 123389016) is 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine is CS(N)(=O)=Cc1cc(F)cc(-c2ccnc(N)n2)c1.
What is the InChIKey of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine?
The InChIKey is ZKTHGOBJVYGQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-19(15,18)7-8-4-9(6-10(13)5-8)11-2-3-16-12(14)17-11/h2-7H,1H3,(H2,15,18)(H2,14,16,17).
What are the key properties of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine?
4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine has a molecular weight of 280.33 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)methyl]-5-fluorophenyl]pyrimidin-2-amine is sourced from PubChem (CID 123389016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).