N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C18H13ClF3N3O — CID 4246647

IUPACN-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1ccc(-c2cnc(NCc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C18H13ClF3N3O/c19-15-5-1-12(2-6-15)9-23-17-24-10-14(11-25-17)13-3-7-16(8-4-13)26-18(20,21)22/h1-8,10-11H,9H2,(H,23,24,25)
InChIKeyPRWSNGTZUWURHP-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.31
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 4246647) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID4246647
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC NameN-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1ccc(-c2cnc(NCc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C18H13ClF3N3O/c19-15-5-1-12(2-6-15)9-23-17-24-10-14(11-25-17)13-3-7-16(8-4-13)26-18(20,21)22/h1-8,10-11H,9H2,(H,23,24,25)
InChIKeyPRWSNGTZUWURHP-UHFFFAOYSA-N
XLogP5.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 4246647) is N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is FC(F)(F)Oc1ccc(-c2cnc(NCc3ccc(Cl)cc3)nc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is PRWSNGTZUWURHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-15-5-1-12(2-6-15)9-23-17-24-10-14(11-25-17)13-3-7-16(8-4-13)26-18(20,21)22/h1-8,10-11H,9H2,(H,23,24,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 379.77 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 4246647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).