5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C18H13Cl2F3N4 — CID 10173174

IUPAC5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESNCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2F3N4/c19-11-4-5-12(14(20)7-11)15-13(8-24)16(25)27-17(26-15)9-2-1-3-10(6-9)18(21,22)23/h1-7H,8,24H2,(H2,25,26,27)
InChIKeyHCOLDJWQZBLQES-UHFFFAOYSA-N
MW413.23 g/mol
LogP5.18
Rot. Bonds3

About 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine

5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 10173174) has the molecular formula C18H13Cl2F3N4 and a molecular weight of 413.23 g/mol. Its IUPAC name is 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID10173174
Molecular FormulaC18H13Cl2F3N4
Molecular Weight413.23 g/mol
Exact Mass412.05
IUPAC Name5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESNCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2F3N4/c19-11-4-5-12(14(20)7-11)15-13(8-24)16(25)27-17(26-15)9-2-1-3-10(6-9)18(21,22)23/h1-7H,8,24H2,(H2,25,26,27)
InChIKeyHCOLDJWQZBLQES-UHFFFAOYSA-N
XLogP5.18
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.23
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 10173174) is 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is NCc1c(N)nc(-c2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is HCOLDJWQZBLQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4/c19-11-4-5-12(14(20)7-11)15-13(8-24)16(25)27-17(26-15)9-2-1-3-10(6-9)18(21,22)23/h1-7H,8,24H2,(H2,25,26,27).
What are the key properties of 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 413.23 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 10173174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).