[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid

C14H14N4O3S — CID 90373764

IUPAC[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESCSc1ncc(C(C)=O)c(Nc2cccc(NC(=O)O)c2)n1
InChIInChI=1S/C14H14N4O3S/c1-8(19)11-7-15-13(22-2)18-12(11)16-9-4-3-5-10(6-9)17-14(20)21/h3-7,17H,1-2H3,(H,20,21)(H,15,16,18)
InChIKeyZEWHBYKDSRKDQU-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.23
Rot. Bonds5

About [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid

[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid (PubChem CID 90373764) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
PubChem CID90373764
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESCSc1ncc(C(C)=O)c(Nc2cccc(NC(=O)O)c2)n1
InChIInChI=1S/C14H14N4O3S/c1-8(19)11-7-15-13(22-2)18-12(11)16-9-4-3-5-10(6-9)17-14(20)21/h3-7,17H,1-2H3,(H,20,21)(H,15,16,18)
InChIKeyZEWHBYKDSRKDQU-UHFFFAOYSA-N
XLogP3.23
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
N-(4-fluorophenyl)-4-(3-hydroxyanilino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 91453117
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
[4-fluoro-3-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90374373
N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913719
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
CID 171546889
ethyl 2-methylsulfanyl-4-[3-(thiophene-2-carbonyloxy)anilino]pyrimidine-5-carboxylate
CID 9150273
4-(3-acetamidoanilino)-2-anilino-N-cyclopropylpyrimidine-5-carboxamide
CID 123814811

Frequently Asked Questions

What is the IUPAC name of [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
The IUPAC name of [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid (CID 90373764) is [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
The canonical SMILES for [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid is CSc1ncc(C(C)=O)c(Nc2cccc(NC(=O)O)c2)n1.
What is the InChIKey of [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
The InChIKey is ZEWHBYKDSRKDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8(19)11-7-15-13(22-2)18-12(11)16-9-4-3-5-10(6-9)17-14(20)21/h3-7,17H,1-2H3,(H,20,21)(H,15,16,18).
What are the key properties of [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid?
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid has a molecular weight of 318.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 90373764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).