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

C19H35F3N6O — CID 140900573

IUPAC1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C19H35F3N6O/c1-12-10-16(24-9-7-14-6-3-8-23-14)27-17(25-12)28-18(29)26-15-5-2-4-13(11-15)19(20,21)22/h12-17,23-25,27H,2-11H2,1H3,(H2,26,28,29)
InChIKeyYKVCRHILQONGPP-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.72
Rot. Bonds6

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

1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900573) has the molecular formula C19H35F3N6O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900573
Molecular FormulaC19H35F3N6O
Molecular Weight420.52 g/mol
Exact Mass420.28
IUPAC Name1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1
InChIInChI=1S/C19H35F3N6O/c1-12-10-16(24-9-7-14-6-3-8-23-14)27-17(25-12)28-18(29)26-15-5-2-4-13(11-15)19(20,21)22/h12-17,23-25,27H,2-11H2,1H3,(H2,26,28,29)
InChIKeyYKVCRHILQONGPP-UHFFFAOYSA-N
XLogP1.72
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]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-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 140900573) is 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCCC(C(F)(F)F)C2)N1.
What is the InChIKey of 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is YKVCRHILQONGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O/c1-12-10-16(24-9-7-14-6-3-8-23-14)27-17(25-12)28-18(29)26-15-5-2-4-13(11-15)19(20,21)22/h12-17,23-25,27H,2-11H2,1H3,(H2,26,28,29).
What are the key properties of 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 420.52 g/mol, XLogP of 1.72, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).