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

C20H40N6O — CID 140900646

IUPAC1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C20H40N6O/c1-13-6-7-17(11-14(13)2)24-20(27)26-19-23-15(3)12-18(25-19)22-10-8-16-5-4-9-21-16/h13-19,21-23,25H,4-12H2,1-3H3,(H2,24,26,27)
InChIKeyZFKSZZCOODUZKD-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.42
Rot. Bonds6

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

1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900646) has the molecular formula C20H40N6O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900646
Molecular FormulaC20H40N6O
Molecular Weight380.58 g/mol
Exact Mass380.33
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C20H40N6O/c1-13-6-7-17(11-14(13)2)24-20(27)26-19-23-15(3)12-18(25-19)22-10-8-16-5-4-9-21-16/h13-19,21-23,25H,4-12H2,1-3H3,(H2,24,26,27)
InChIKeyZFKSZZCOODUZKD-UHFFFAOYSA-N
XLogP1.42
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (CID 140900646) is 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(C)C(C)C2)N1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is ZFKSZZCOODUZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O/c1-13-6-7-17(11-14(13)2)24-20(27)26-19-23-15(3)12-18(25-19)22-10-8-16-5-4-9-21-16/h13-19,21-23,25H,4-12H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?
1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 380.58 g/mol, XLogP of 1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).