4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H18Cl2F3N5 — CID 21080503

IUPAC4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNC1CCCC(Nc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1
InChIInChI=1S/C17H18Cl2F3N5/c18-13-5-4-11(7-14(13)19)26-16-24-8-12(17(20,21)22)15(27-16)25-10-3-1-2-9(23)6-10/h4-5,7-10H,1-3,6,23H2,(H2,24,25,26,27)
InChIKeyWVEBCKIHWIMMDH-UHFFFAOYSA-N
MW420.27 g/mol
LogP5.23
Rot. Bonds4

About 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 21080503) has the molecular formula C17H18Cl2F3N5 and a molecular weight of 420.27 g/mol. Its IUPAC name is 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID21080503
Molecular FormulaC17H18Cl2F3N5
Molecular Weight420.27 g/mol
Exact Mass419.09
IUPAC Name4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNC1CCCC(Nc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1
InChIInChI=1S/C17H18Cl2F3N5/c18-13-5-4-11(7-14(13)19)26-16-24-8-12(17(20,21)22)15(27-16)25-10-3-1-2-9(23)6-10/h4-5,7-10H,1-3,6,23H2,(H2,24,25,26,27)
InChIKeyWVEBCKIHWIMMDH-UHFFFAOYSA-N
XLogP5.23
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.27
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 21080503) is 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is NC1CCCC(Nc2nc(Nc3ccc(Cl)c(Cl)c3)ncc2C(F)(F)F)C1.
What is the InChIKey of 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WVEBCKIHWIMMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N5/c18-13-5-4-11(7-14(13)19)26-16-24-8-12(17(20,21)22)15(27-16)25-10-3-1-2-9(23)6-10/h4-5,7-10H,1-3,6,23H2,(H2,24,25,26,27).
What are the key properties of 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 420.27 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 21080503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).