N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine

C19H15ClF4N4 — CID 11554313

IUPACN-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF4N4/c20-14-2-1-3-16(8-14)27-18-26-11-13(17(28-18)19(22,23)24)10-25-9-12-4-6-15(21)7-5-12/h1-8,11,25H,9-10H2,(H,26,27,28)
InChIKeyKSBCPAVDSFKGKI-UHFFFAOYSA-N
MW410.80 g/mol
LogP5.32
Rot. Bonds6

About N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 11554313) has the molecular formula C19H15ClF4N4 and a molecular weight of 410.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID11554313
Molecular FormulaC19H15ClF4N4
Molecular Weight410.80 g/mol
Exact Mass410.09
IUPAC NameN-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C19H15ClF4N4/c20-14-2-1-3-16(8-14)27-18-26-11-13(17(28-18)19(22,23)24)10-25-9-12-4-6-15(21)7-5-12/h1-8,11,25H,9-10H2,(H,26,27,28)
InChIKeyKSBCPAVDSFKGKI-UHFFFAOYSA-N
XLogP5.32
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.80
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 11554313) is N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine is Fc1ccc(CNCc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KSBCPAVDSFKGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4/c20-14-2-1-3-16(8-14)27-18-26-11-13(17(28-18)19(22,23)24)10-25-9-12-4-6-15(21)7-5-12/h1-8,11,25H,9-10H2,(H,26,27,28).
What are the key properties of N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 410.80 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 11554313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).