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

C13H25ClN4O2 — CID 140900469

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(Cl)N2)C1
InChIInChI=1S/C13H25ClN4O2/c1-8-6-11(14)17-12(15-8)18-13(19)16-9-4-3-5-10(7-9)20-2/h8-12,15,17H,3-7H2,1-2H3,(H2,16,18,19)
InChIKeyMPABEVYZCLRQRE-UHFFFAOYSA-N
MW304.82 g/mol
LogP1.06
Rot. Bonds3

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

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea (PubChem CID 140900469) has the molecular formula C13H25ClN4O2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea
PubChem CID140900469
Molecular FormulaC13H25ClN4O2
Molecular Weight304.82 g/mol
Exact Mass304.17
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(Cl)N2)C1
InChIInChI=1S/C13H25ClN4O2/c1-8-6-11(14)17-12(15-8)18-13(19)16-9-4-3-5-10(7-9)20-2/h8-12,15,17H,3-7H2,1-2H3,(H2,16,18,19)
InChIKeyMPABEVYZCLRQRE-UHFFFAOYSA-N
XLogP1.06
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900546
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900557
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900595
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900596
1-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]dioxin-6-yl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
CID 140900618
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea
CID 153299876
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-cyclohexyloxycyclohexyl)urea
CID 153299914
1-[4-[4-(Dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 156677464

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea (CID 140900469) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea is COC1CCCC(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-methoxycyclohexyl)urea?
The InChIKey is MPABEVYZCLRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN4O2/c1-8-6-11(14)17-12(15-8)18-13(19)16-9-4-3-5-10(7-9)20-2/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-(3-methoxycyclohexyl)urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea has a molecular weight of 304.82 g/mol, XLogP of 1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea is sourced from PubChem (CID 140900469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).