1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea

C13H19ClN4O — CID 145147051

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2NC(C)CC(Cl)N2)c1
InChIInChI=1S/C13H19ClN4O/c1-8-4-3-5-10(6-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h3-6,9,11-12,15,17H,7H2,1-2H3,(H2,16,18,19)
InChIKeyMGDHVFVDUCNTBY-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.94
Rot. Bonds2

About 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea (PubChem CID 145147051) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea
PubChem CID145147051
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2NC(C)CC(Cl)N2)c1
InChIInChI=1S/C13H19ClN4O/c1-8-4-3-5-10(6-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h3-6,9,11-12,15,17H,7H2,1-2H3,(H2,16,18,19)
InChIKeyMGDHVFVDUCNTBY-UHFFFAOYSA-N
XLogP1.94
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 134297449
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-(3-methylphenyl)-3-(5-phenylpyrazolidin-3-yl)urea
CID 74640587
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea
CID 140900635
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
1-(3-methylphenyl)-3-(oxolan-2-yl)urea
CID 110706685
1-[(1R,2R)-2-aminocyclohexyl]-3-(3-methylphenyl)urea
CID 93452802
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
N-(3-methylphenyl)acetamide
CID 10843

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea (CID 145147051) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2NC(C)CC(Cl)N2)c1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea?
The InChIKey is MGDHVFVDUCNTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-8-4-3-5-10(6-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h3-6,9,11-12,15,17H,7H2,1-2H3,(H2,16,18,19).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea has a molecular weight of 282.78 g/mol, XLogP of 1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 145147051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).