1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea

C13H12ClN5O3 — CID 75454081

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C13H12ClN5O3/c1-8-15-5-4-9(17-8)7-16-13(20)18-12-6-10(19(21)22)2-3-11(12)14/h2-6H,7H2,1H3,(H2,16,18,20)
InChIKeyQEKJZVUBQJBMMD-UHFFFAOYSA-N
MW321.72 g/mol
LogP2.67
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 75454081) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID75454081
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C13H12ClN5O3/c1-8-15-5-4-9(17-8)7-16-13(20)18-12-6-10(19(21)22)2-3-11(12)14/h2-6H,7H2,1H3,(H2,16,18,20)
InChIKeyQEKJZVUBQJBMMD-UHFFFAOYSA-N
XLogP2.67
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884373
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175
2-[(2-methylpyrimidin-4-yl)methylamino]-5-nitrobenzonitrile
CID 47283353
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
1-(2,5-dichlorophenyl)-3-(2-methyl-5-nitrophenyl)urea
CID 5122789
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
1-[(4-chlorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47323613

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 75454081) is 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea is Cc1nccc(CNC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is QEKJZVUBQJBMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3/c1-8-15-5-4-9(17-8)7-16-13(20)18-12-6-10(19(21)22)2-3-11(12)14/h2-6H,7H2,1H3,(H2,16,18,20).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 321.72 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 75454081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).