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

C15H29ClFN5O2 — CID 140900556

IUPAC1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C15H29ClFN5O2/c1-8-5-13(18-7-9(2)23)21-14(19-8)22-15(24)20-10-3-4-12(17)11(16)6-10/h8-14,18-19,21,23H,3-7H2,1-2H3,(H2,20,22,24)
InChIKeyLIQIMEPOVYTGSU-UHFFFAOYSA-N
MW365.88 g/mol
LogP0.34
Rot. Bonds5

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

1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900556) has the molecular formula C15H29ClFN5O2 and a molecular weight of 365.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900556
Molecular FormulaC15H29ClFN5O2
Molecular Weight365.88 g/mol
Exact Mass365.20
IUPAC Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC(O)CNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C15H29ClFN5O2/c1-8-5-13(18-7-9(2)23)21-14(19-8)22-15(24)20-10-3-4-12(17)11(16)6-10/h8-14,18-19,21,23H,3-7H2,1-2H3,(H2,20,22,24)
InChIKeyLIQIMEPOVYTGSU-UHFFFAOYSA-N
XLogP0.34
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.88
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900471
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900571
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900605
1-(3,4-Dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900574
1-Cyclohexyl-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900576
1-(3,4-Dichlorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900642

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900556) is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC(O)CNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is LIQIMEPOVYTGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClFN5O2/c1-8-5-13(18-7-9(2)23)21-14(19-8)22-15(24)20-10-3-4-12(17)11(16)6-10/h8-14,18-19,21,23H,3-7H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 365.88 g/mol, XLogP of 0.34, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).