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

C16H17N5O2S — CID 121286177

IUPAC4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESC=Cc1nc(SC)nc(Nc2cccc(C(=O)NC)c2)c1C(N)=O
InChIInChI=1S/C16H17N5O2S/c1-4-11-12(13(17)22)14(21-16(20-11)24-3)19-10-7-5-6-9(8-10)15(23)18-2/h4-8H,1H2,2-3H3,(H2,17,22)(H,18,23)(H,19,20,21)
InChIKeyFYPOUCAQNBVFSZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.04
Rot. Bonds6

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

4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 121286177) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID121286177
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
SMILESC=Cc1nc(SC)nc(Nc2cccc(C(=O)NC)c2)c1C(N)=O
InChIInChI=1S/C16H17N5O2S/c1-4-11-12(13(17)22)14(21-16(20-11)24-3)19-10-7-5-6-9(8-10)15(23)18-2/h4-8H,1H2,2-3H3,(H2,17,22)(H,18,23)(H,19,20,21)
InChIKeyFYPOUCAQNBVFSZ-UHFFFAOYSA-N
XLogP2.04
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-N-methylbenzamide
CID 88571946
4-chloro-6-[4-fluoro-3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 88572012
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
3-[(6-methylsulfanyl-2-pyridinyl)amino]benzamide
CID 171387328
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-N-methylbenzamide
CID 20597401
1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
CID 71671574
3-(methylamino)benzamide
CID 18727714
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
2-[3-(methylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 91011243
2-hydroxyethyl N-[3-(methylcarbamoyl)phenyl]carbamate
CID 79346068
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
4-(3-aminosulfanylanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 164926217

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide (CID 121286177) is 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is C=Cc1nc(SC)nc(Nc2cccc(C(=O)NC)c2)c1C(N)=O.
What is the InChIKey of 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is FYPOUCAQNBVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-4-11-12(13(17)22)14(21-16(20-11)24-3)19-10-7-5-6-9(8-10)15(23)18-2/h4-8H,1H2,2-3H3,(H2,17,22)(H,18,23)(H,19,20,21).
What are the key properties of 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide?
4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-6-[3-(methylcarbamoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 121286177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).