1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea

C14H18ClF3N4O2 — CID 134297449

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(NC(=O)NC2NC(C)CC(Cl)N2)ccc1OC(F)(F)F
InChIInChI=1S/C14H18ClF3N4O2/c1-7-5-9(3-4-10(7)24-14(16,17)18)20-13(23)22-12-19-8(2)6-11(15)21-12/h3-5,8,11-12,19,21H,6H2,1-2H3,(H2,20,22,23)
InChIKeyPANCVZHAHFEDNP-UHFFFAOYSA-N
MW366.77 g/mol
LogP2.84
Rot. Bonds3

About 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea (PubChem CID 134297449) has the molecular formula C14H18ClF3N4O2 and a molecular weight of 366.77 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
PubChem CID134297449
Molecular FormulaC14H18ClF3N4O2
Molecular Weight366.77 g/mol
Exact Mass366.11
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(NC(=O)NC2NC(C)CC(Cl)N2)ccc1OC(F)(F)F
InChIInChI=1S/C14H18ClF3N4O2/c1-7-5-9(3-4-10(7)24-14(16,17)18)20-13(23)22-12-19-8(2)6-11(15)21-12/h3-5,8,11-12,19,21H,6H2,1-2H3,(H2,20,22,23)
InChIKeyPANCVZHAHFEDNP-UHFFFAOYSA-N
XLogP2.84
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methylphenyl)urea
CID 145147051
1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 134297564
1-(4-cyclopropyl-6-methyl-1,3-diazinan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 142295352
2-chloro-N-[3-methyl-4-(trifluoromethoxy)phenyl]acetamide
CID 166430570
1-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145146988
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea
CID 144935184
(1S,4R)-N-[3-methyl-4-(trifluoromethoxy)phenyl]-4-(prop-2-enoylamino)cyclopent-2-ene-1-carboxamide
CID 172889716
(Z)-2-cyano-3-hydroxy-N-[3-methyl-4-(trifluoromethoxy)phenyl]but-2-enamide
CID 59879565
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-methylcyclohexyl)urea
CID 140900635
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95774172

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea (CID 134297449) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea is Cc1cc(NC(=O)NC2NC(C)CC(Cl)N2)ccc1OC(F)(F)F.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PANCVZHAHFEDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N4O2/c1-7-5-9(3-4-10(7)24-14(16,17)18)20-13(23)22-12-19-8(2)6-11(15)21-12/h3-5,8,11-12,19,21H,6H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 366.77 g/mol, XLogP of 2.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 134297449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).