1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea

C18H34Cl2N6O — CID 140900442

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C18H34Cl2N6O/c1-11-9-16(22-8-6-12-3-2-7-21-12)25-17(23-11)26-18(27)24-13-4-5-14(19)15(20)10-13/h11-17,21-23,25H,2-10H2,1H3,(H2,24,26,27)
InChIKeyZGAINWBAWDBTCN-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.37
Rot. Bonds6

About 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea

1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900442) has the molecular formula C18H34Cl2N6O and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900442
Molecular FormulaC18H34Cl2N6O
Molecular Weight421.42 g/mol
Exact Mass420.22
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C18H34Cl2N6O/c1-11-9-16(22-8-6-12-3-2-7-21-12)25-17(23-11)26-18(27)24-13-4-5-14(19)15(20)10-13/h11-17,21-23,25H,2-10H2,1H3,(H2,24,26,27)
InChIKeyZGAINWBAWDBTCN-UHFFFAOYSA-N
XLogP1.37
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (CID 140900442) is 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is ZGAINWBAWDBTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34Cl2N6O/c1-11-9-16(22-8-6-12-3-2-7-21-12)25-17(23-11)26-18(27)24-13-4-5-14(19)15(20)10-13/h11-17,21-23,25H,2-10H2,1H3,(H2,24,26,27).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 421.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).