6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine

C30H52F3N5 — CID 142127007

IUPAC6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine
SMILESC/N=C1\C=C(C2CCCCC2)NC(c2ccccc2C(F)(F)F)N1.CC.CC(N)C1CC1.CCCCCN
InChIInChI=1S/C18H22F3N3.C5H11N.C5H13N.C2H6/c1-22-16-11-15(12-7-3-2-4-8-12)23-17(24-16)13-9-5-6-10-14(13)18(19,20)21;1-4(6)5-2-3-5;1-2-3-4-5-6;1-2/h5-6,9-12,17,23H,2-4,7-8H2,1H3,(H,22,24);4-5H,2-3,6H2,1H3;2-6H2,1H3;1-2H3
InChIKeySSXAWKWMJRIZIF-UHFFFAOYSA-N
MW539.78 g/mol
LogP7.29
Rot. Bonds6

About 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine

6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine (PubChem CID 142127007) has the molecular formula C30H52F3N5 and a molecular weight of 539.78 g/mol. Its IUPAC name is 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine.

Molecular Properties

Compound Name6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine
PubChem CID142127007
Molecular FormulaC30H52F3N5
Molecular Weight539.78 g/mol
Exact Mass539.42
IUPAC Name6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine
SMILESC/N=C1\C=C(C2CCCCC2)NC(c2ccccc2C(F)(F)F)N1.CC.CC(N)C1CC1.CCCCCN
InChIInChI=1S/C18H22F3N3.C5H11N.C5H13N.C2H6/c1-22-16-11-15(12-7-3-2-4-8-12)23-17(24-16)13-9-5-6-10-14(13)18(19,20)21;1-4(6)5-2-3-5;1-2-3-4-5-6;1-2/h5-6,9-12,17,23H,2-4,7-8H2,1H3,(H,22,24);4-5H,2-3,6H2,1H3;2-6H2,1H3;1-2H3
InChIKeySSXAWKWMJRIZIF-UHFFFAOYSA-N
XLogP7.29
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine?
The IUPAC name of 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine (CID 142127007) is 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine.
What is the SMILES notation for 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine?
The canonical SMILES for 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine is C/N=C1\C=C(C2CCCCC2)NC(c2ccccc2C(F)(F)F)N1.CC.CC(N)C1CC1.CCCCCN.
What is the InChIKey of 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine?
The InChIKey is SSXAWKWMJRIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3.C5H11N.C5H13N.C2H6/c1-22-16-11-15(12-7-3-2-4-8-12)23-17(24-16)13-9-5-6-10-14(13)18(19,20)21;1-4(6)5-2-3-5;1-2-3-4-5-6;1-2/h5-6,9-12,17,23H,2-4,7-8H2,1H3,(H,22,24);4-5H,2-3,6H2,1H3;2-6H2,1H3;1-2H3.
What are the key properties of 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine?
6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine has a molecular weight of 539.78 g/mol, XLogP of 7.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-N-methyl-2-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrimidin-4-imine;1-cyclopropylethanamine;ethane;pentan-1-amine is sourced from PubChem (CID 142127007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).