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

C13H25ClN4O — CID 140900635

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NC2NC(C)CC(Cl)N2)CC1
InChIInChI=1S/C13H25ClN4O/c1-8-3-5-10(6-4-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h8-12,15,17H,3-7H2,1-2H3,(H2,16,18,19)
InChIKeyMTAMLUDRJMOBBB-UHFFFAOYSA-N
MW288.82 g/mol
LogP1.68
Rot. Bonds2

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

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea (PubChem CID 140900635) has the molecular formula C13H25ClN4O and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea
PubChem CID140900635
Molecular FormulaC13H25ClN4O
Molecular Weight288.82 g/mol
Exact Mass288.17
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NC2NC(C)CC(Cl)N2)CC1
InChIInChI=1S/C13H25ClN4O/c1-8-3-5-10(6-4-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h8-12,15,17H,3-7H2,1-2H3,(H2,16,18,19)
InChIKeyMTAMLUDRJMOBBB-UHFFFAOYSA-N
XLogP1.68
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea (CID 140900635) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea is CC1CCC(NC(=O)NC2NC(C)CC(Cl)N2)CC1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea?
The InChIKey is MTAMLUDRJMOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN4O/c1-8-3-5-10(6-4-8)16-13(19)18-12-15-9(2)7-11(14)17-12/h8-12,15,17H,3-7H2,1-2H3,(H2,16,18,19).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea has a molecular weight of 288.82 g/mol, XLogP of 1.68, 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-(4-methylcyclohexyl)urea is sourced from PubChem (CID 140900635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).