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

C14H27ClFN5O2 — CID 140900571

IUPAC1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCO)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C14H27ClFN5O2/c1-8-6-12(17-4-5-22)20-13(18-8)21-14(23)19-9-2-3-11(16)10(15)7-9/h8-13,17-18,20,22H,2-7H2,1H3,(H2,19,21,23)
InChIKeyYAMVBAWPJAZNMJ-UHFFFAOYSA-N
MW351.85 g/mol
LogP-0.05
Rot. Bonds5

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

1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900571) has the molecular formula C14H27ClFN5O2 and a molecular weight of 351.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900571
Molecular FormulaC14H27ClFN5O2
Molecular Weight351.85 g/mol
Exact Mass351.18
IUPAC Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCO)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C14H27ClFN5O2/c1-8-6-12(17-4-5-22)20-13(18-8)21-14(23)19-9-2-3-11(16)10(15)7-9/h8-13,17-18,20,22H,2-7H2,1H3,(H2,19,21,23)
InChIKeyYAMVBAWPJAZNMJ-UHFFFAOYSA-N
XLogP-0.05
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.85
LogP ≤ 5-0.05
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-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900500
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900553
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900556
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900605
1-Cyclohexyl-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900529
1-(3,4-Dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900574
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-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900571) is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCO)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is YAMVBAWPJAZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClFN5O2/c1-8-6-12(17-4-5-22)20-13(18-8)21-14(23)19-9-2-3-11(16)10(15)7-9/h8-13,17-18,20,22H,2-7H2,1H3,(H2,19,21,23).
What are the key properties of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3-chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 351.85 g/mol, XLogP of -0.05, 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-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).