1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea

C15H16ClN5O2 — CID 158171276

IUPAC1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea
SMILESCc1cc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)ccc1Cl
InChIInChI=1S/C15H16ClN5O2/c1-8-6-10(4-5-11(8)16)17-15(22)20-14-18-12(9-2-3-9)7-13(19-14)21-23/h4-7,9,23H,2-3H2,1H3,(H3,17,18,19,20,21,22)
InChIKeyDKBZWEBVAFGAJQ-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.76
Rot. Bonds4

About 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea

1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea (PubChem CID 158171276) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea
PubChem CID158171276
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Name1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea
SMILESCc1cc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)ccc1Cl
InChIInChI=1S/C15H16ClN5O2/c1-8-6-10(4-5-11(8)16)17-15(22)20-14-18-12(9-2-3-9)7-13(19-14)21-23/h4-7,9,23H,2-3H2,1H3,(H3,17,18,19,20,21,22)
InChIKeyDKBZWEBVAFGAJQ-UHFFFAOYSA-N
XLogP3.76
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea
CID 160817652
1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea;1-(3-chloro-4-methylphenyl)-3-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]urea;1-[4-cyclopropyl-6-[3-(dimethylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-cyclopropyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-[4-(1,1-difluoroethoxy)phenyl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(hydroxyamino)-6-propan-2-ylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(methylamino)propylamino]-6-propan-2-ylpyrimidin-2-yl]urea
CID 160817650
4-chloro-6-cyclopropylpyrimidin-2-amine;1-(4-chloro-6-cyclopropylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1,2-dichloro-4-nitrosobenzene
CID 158730442
1-(3,4-dichlorophenyl)-3-[4-methyl-6-(piperidin-3-ylamino)pyrimidin-2-yl]urea
CID 122507220
N-(4-chloro-3-methylphenyl)-5-cyclopropyl-1,2-oxazole-4-carboxamide
CID 22418148
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
CID 161285929
1-(4-amino-2-chlorophenyl)-3-(4-chloro-3-methylphenyl)urea
CID 153024468
2-chloro-5-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol
CID 162345468
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
1-[4-(hydroxyamino)-6-methylpyrimidin-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134284785
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-6-methylpyrimidin-2-yl)urea
CID 135312538
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea (CID 158171276) is 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea is Cc1cc(NC(=O)Nc2nc(NO)cc(C3CC3)n2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea?
The InChIKey is DKBZWEBVAFGAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-8-6-10(4-5-11(8)16)17-15(22)20-14-18-12(9-2-3-9)7-13(19-14)21-23/h4-7,9,23H,2-3H2,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea?
1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea has a molecular weight of 333.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-3-[4-cyclopropyl-6-(hydroxyamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 158171276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).