4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide

C13H13FN4OS — CID 116648127

IUPAC4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide
SMILESCc1nc(CSc2cccc(F)c2)nc(N)c1C(N)=O
InChIInChI=1S/C13H13FN4OS/c1-7-11(13(16)19)12(15)18-10(17-7)6-20-9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H2,16,19)(H2,15,17,18)
InChIKeyOTJRYEARKTVVMT-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.90
Rot. Bonds4

About 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide

4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide (PubChem CID 116648127) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide
PubChem CID116648127
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide
SMILESCc1nc(CSc2cccc(F)c2)nc(N)c1C(N)=O
InChIInChI=1S/C13H13FN4OS/c1-7-11(13(16)19)12(15)18-10(17-7)6-20-9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H2,16,19)(H2,15,17,18)
InChIKeyOTJRYEARKTVVMT-UHFFFAOYSA-N
XLogP1.90
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 66071908
4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66305382
6-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66072317
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethylpyrimidin-4-amine
CID 66070669
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
CID 116647528
2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740167
2-[(3-fluorophenyl)sulfanylmethyl]-N,6-dimethyl-5-propan-2-ylpyrimidin-4-amine
CID 66071084
2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-N-propylpyrimidin-4-amine
CID 66070670

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide (CID 116648127) is 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide is Cc1nc(CSc2cccc(F)c2)nc(N)c1C(N)=O.
What is the InChIKey of 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide?
The InChIKey is OTJRYEARKTVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-7-11(13(16)19)12(15)18-10(17-7)6-20-9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H2,16,19)(H2,15,17,18).
What are the key properties of 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide?
4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 116648127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).