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

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

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900544) has the molecular formula C19H34ClF3N6O and a molecular weight of 454.97 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name	1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
PubChem CID	140900544
Molecular Formula	C19H34ClF3N6O
Molecular Weight	454.97 g/mol
Exact Mass	454.24
IUPAC Name	1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
SMILES	CC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1
InChI	InChI=1S/C19H34ClF3N6O/c1-11-9-16(25-8-6-12-3-2-7-24-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(10-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30)
InChIKey	HYZWTMUWSIYBSR-UHFFFAOYSA-N
XLogP	1.94
TPSA	89.25 Å²
H-Bond Donors	6
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.97
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea (CID 140900544) is 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CCCN2)NC(NC(=O)NC2CCC(Cl)C(C(F)(F)F)C2)N1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

The InChIKey is HYZWTMUWSIYBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34ClF3N6O/c1-11-9-16(25-8-6-12-3-2-7-24-12)28-17(26-11)29-18(30)27-13-4-5-15(20)14(10-13)19(21,22)23/h11-17,24-26,28H,2-10H2,1H3,(H2,27,29,30).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea?

1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 454.97 g/mol, XLogP of 1.94, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).