4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid

C19H24N4O4S — CID 174771463

IUPAC4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCCc1nc(SC)nc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c1C(=O)O
InChIInChI=1S/C19H24N4O4S/c1-6-13-14(16(24)25)15(23-17(22-13)28-5)20-11-8-7-9-12(10-11)21-18(26)27-19(2,3)4/h7-10H,6H2,1-5H3,(H,21,26)(H,24,25)(H,20,22,23)
InChIKeyJNIXHUBZKSJLPV-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.55
Rot. Bonds6

About 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 174771463) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID174771463
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESCCc1nc(SC)nc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c1C(=O)O
InChIInChI=1S/C19H24N4O4S/c1-6-13-14(16(24)25)15(23-17(22-13)28-5)20-11-8-7-9-12(10-11)21-18(26)27-19(2,3)4/h7-10H,6H2,1-5H3,(H,21,26)(H,24,25)(H,20,22,23)
InChIKeyJNIXHUBZKSJLPV-UHFFFAOYSA-N
XLogP4.55
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609
tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
tert-butyl N-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]carbamate
CID 155926735
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
CID 107239920
tert-butyl N-[3-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]phenyl]carbamate
CID 141416560
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
tert-butyl N-[3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]carbamate
CID 55734255
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 174771463) is 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid is CCc1nc(SC)nc(Nc2cccc(NC(=O)OC(C)(C)C)c2)c1C(=O)O.
What is the InChIKey of 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is JNIXHUBZKSJLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-6-13-14(16(24)25)15(23-17(22-13)28-5)20-11-8-7-9-12(10-11)21-18(26)27-19(2,3)4/h7-10H,6H2,1-5H3,(H,21,26)(H,24,25)(H,20,22,23).
What are the key properties of 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 174771463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).