4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H23ClF3N5 — CID 21080665

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H23ClF3N5/c20-14-2-1-3-15(8-14)27-18-26-11-16(19(21,22)23)17(28-18)25-10-13-6-4-12(9-24)5-7-13/h1-3,8,11-13H,4-7,9-10,24H2,(H2,25,26,27,28)
InChIKeyVPIUEXVYBNHQDD-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.07
Rot. Bonds6

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 21080665) has the molecular formula C19H23ClF3N5 and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID21080665
Molecular FormulaC19H23ClF3N5
Molecular Weight413.88 g/mol
Exact Mass413.16
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1
InChIInChI=1S/C19H23ClF3N5/c20-14-2-1-3-15(8-14)27-18-26-11-16(19(21,22)23)17(28-18)25-10-13-6-4-12(9-24)5-7-13/h1-3,8,11-13H,4-7,9-10,24H2,(H2,25,26,27,28)
InChIKeyVPIUEXVYBNHQDD-UHFFFAOYSA-N
XLogP5.07
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 21080665) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is NCC1CCC(CNc2nc(Nc3cccc(Cl)c3)ncc2C(F)(F)F)CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VPIUEXVYBNHQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5/c20-14-2-1-3-15(8-14)27-18-26-11-16(19(21,22)23)17(28-18)25-10-13-6-4-12(9-24)5-7-13/h1-3,8,11-13H,4-7,9-10,24H2,(H2,25,26,27,28).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 413.88 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-(3-chlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 21080665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).