1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

C19H35F3N6O2 — CID 142295411

IUPAC1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCNCCCNC1CC(C2CC2)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C19H35F3N6O2/c1-23-9-2-10-24-16-11-15(12-3-4-12)26-17(27-16)28-18(29)25-13-5-7-14(8-6-13)30-19(20,21)22/h12-17,23-24,26-27H,2-11H2,1H3,(H2,25,28,29)
InChIKeyYQGFTJBPBFIZRA-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.30
Rot. Bonds9

About 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea

1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (PubChem CID 142295411) has the molecular formula C19H35F3N6O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
PubChem CID142295411
Molecular FormulaC19H35F3N6O2
Molecular Weight436.52 g/mol
Exact Mass436.28
IUPAC Name1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
SMILESCNCCCNC1CC(C2CC2)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1
InChIInChI=1S/C19H35F3N6O2/c1-23-9-2-10-24-16-11-15(12-3-4-12)26-17(27-16)28-18(29)25-13-5-7-14(8-6-13)30-19(20,21)22/h12-17,23-24,26-27H,2-11H2,1H3,(H2,25,28,29)
InChIKeyYQGFTJBPBFIZRA-UHFFFAOYSA-N
XLogP1.30
TPSA98.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The IUPAC name of 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea (CID 142295411) is 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea.
What is the SMILES notation for 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The canonical SMILES for 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is CNCCCNC1CC(C2CC2)NC(NC(=O)NC2CCC(OC(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
The InChIKey is YQGFTJBPBFIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O2/c1-23-9-2-10-24-16-11-15(12-3-4-12)26-17(27-16)28-18(29)25-13-5-7-14(8-6-13)30-19(20,21)22/h12-17,23-24,26-27H,2-11H2,1H3,(H2,25,28,29).
What are the key properties of 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea?
1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea has a molecular weight of 436.52 g/mol, XLogP of 1.30, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea is sourced from PubChem (CID 142295411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).