1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea

C15H18ClN5O — CID 129046687

IUPAC1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea
SMILESCc1cnc(Cl)nc1Nc1cccc(NC(=O)NC(C)C)c1
InChIInChI=1S/C15H18ClN5O/c1-9(2)18-15(22)20-12-6-4-5-11(7-12)19-13-10(3)8-17-14(16)21-13/h4-9H,1-3H3,(H,17,19,21)(H2,18,20,22)
InChIKeyZCHILUJGNOAJSH-UHFFFAOYSA-N
MW319.80 g/mol
LogP3.71
Rot. Bonds4

About 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea

1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea (PubChem CID 129046687) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea
PubChem CID129046687
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea
SMILESCc1cnc(Cl)nc1Nc1cccc(NC(=O)NC(C)C)c1
InChIInChI=1S/C15H18ClN5O/c1-9(2)18-15(22)20-12-6-4-5-11(7-12)19-13-10(3)8-17-14(16)21-13/h4-9H,1-3H3,(H,17,19,21)(H2,18,20,22)
InChIKeyZCHILUJGNOAJSH-UHFFFAOYSA-N
XLogP3.71
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 166067233
2-chloro-5-methyl-N-(3-nitrosophenyl)pyrimidin-4-amine
CID 89102641
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
2-chloro-4-[3-(dimethylsulfamoylamino)anilino]-5-methylpyrimidine
CID 129046624
1-ethyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea
CID 47202672
3,5-dimethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 31873928
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
N-(4-bromo-3-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79075424
N-(3-bromo-4-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79073488
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
2-chloro-N-[3-(cyclopropylsulfonylmethyl)phenyl]-5-methylpyrimidin-4-amine
CID 157289200
2,5-dichloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 79632159

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea (CID 129046687) is 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea is Cc1cnc(Cl)nc1Nc1cccc(NC(=O)NC(C)C)c1.
What is the InChIKey of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea?
The InChIKey is ZCHILUJGNOAJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-9(2)18-15(22)20-12-6-4-5-11(7-12)19-13-10(3)8-17-14(16)21-13/h4-9H,1-3H3,(H,17,19,21)(H2,18,20,22).
What are the key properties of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea?
1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea has a molecular weight of 319.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 129046687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).