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

C15H29ClFN5O — CID 140900553

IUPAC1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
SMILESCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C15H29ClFN5O/c1-3-6-18-13-7-9(2)19-14(21-13)22-15(23)20-10-4-5-12(17)11(16)8-10/h9-14,18-19,21H,3-8H2,1-2H3,(H2,20,22,23)
InChIKeyPFZWUKQRBSPQDH-UHFFFAOYSA-N
MW349.88 g/mol
LogP1.36
Rot. Bonds5

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

1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900553) has the molecular formula C15H29ClFN5O and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900553
Molecular FormulaC15H29ClFN5O
Molecular Weight349.88 g/mol
Exact Mass349.20
IUPAC Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
SMILESCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C15H29ClFN5O/c1-3-6-18-13-7-9(2)19-14(21-13)22-15(23)20-10-4-5-12(17)11(16)8-10/h9-14,18-19,21H,3-8H2,1-2H3,(H2,20,22,23)
InChIKeyPFZWUKQRBSPQDH-UHFFFAOYSA-N
XLogP1.36
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900446
N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid
CID 140900521
1-(3-Chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
CID 140900545
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900547
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-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900577
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900579
N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900584
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
CID 153299867
1-(4-Chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
CID 153299904
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900527

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea (CID 140900553) is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea is CCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is PFZWUKQRBSPQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClFN5O/c1-3-6-18-13-7-9(2)19-14(21-13)22-15(23)20-10-4-5-12(17)11(16)8-10/h9-14,18-19,21H,3-8H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea?
1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 349.88 g/mol, XLogP of 1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).