4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide

C14H13ClFN5O2S — CID 88572012

IUPAC4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(SC)nc(Cl)c2C(N)=O)ccc1F
InChIInChI=1S/C14H13ClFN5O2S/c1-18-13(23)7-5-6(3-4-8(7)16)19-12-9(11(17)22)10(15)20-14(21-12)24-2/h3-5H,1-2H3,(H2,17,22)(H,18,23)(H,19,20,21)
InChIKeyUYOXNOOAIHJHNS-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.19
Rot. Bonds5

About 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide

4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 88572012) has the molecular formula C14H13ClFN5O2S and a molecular weight of 369.81 g/mol. Its IUPAC name is 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID88572012
Molecular FormulaC14H13ClFN5O2S
Molecular Weight369.81 g/mol
Exact Mass369.05
IUPAC Name4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(SC)nc(Cl)c2C(N)=O)ccc1F
InChIInChI=1S/C14H13ClFN5O2S/c1-18-13(23)7-5-6(3-4-8(7)16)19-12-9(11(17)22)10(15)20-14(21-12)24-2/h3-5H,1-2H3,(H2,17,22)(H,18,23)(H,19,20,21)
InChIKeyUYOXNOOAIHJHNS-UHFFFAOYSA-N
XLogP2.19
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 121286177
tert-butyl 4-[4-[(5-carbamoyl-6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 86725387
4-anilino-N-benzyl-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979579
4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 159716690
5-chloro-1-N,3-dimethylbenzene-1,2-dicarboxamide
CID 69135930
5-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-chloro-N-methylbenzamide
CID 10157990
N-(3-carbamoyl-4-fluorophenyl)-4-chloropyridine-2-carboxamide
CID 60748722
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
CID 88571946
5-chloro-6-ethyl-3-(4-ethyl-3-methylanilino)pyrazine-2-carboxamide
CID 158947283
5-amino-2-(3-chloro-4-fluoroanilino)pyridine-3-carboxamide
CID 61359759
6-amino-2-(3,4-dimethylanilino)-5-fluoropyridine-3-carboxamide
CID 134187946
5-[(5-fluoro-3-pyridinyl)amino]-3-methylsulfanyl-1,2,4-triazine-6-carboxamide
CID 140627297

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (CID 88572012) is 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is CNC(=O)c1cc(Nc2nc(SC)nc(Cl)c2C(N)=O)ccc1F.
What is the InChIKey of 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is UYOXNOOAIHJHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O2S/c1-18-13(23)7-5-6(3-4-8(7)16)19-12-9(11(17)22)10(15)20-14(21-12)24-2/h3-5H,1-2H3,(H2,17,22)(H,18,23)(H,19,20,21).
What are the key properties of 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 88572012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).