2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride

C26H25ClF3N5O — CID 18767919

IUPAC2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
SMILESCl.Cn1c(NCCC(N)c2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H24F3N5O.ClH/c1-34-24(35)22(19-8-5-9-20(16-19)26(27,28)29)23(18-10-13-31-14-11-18)33-25(34)32-15-12-21(30)17-6-3-2-4-7-17;/h2-11,13-14,16,21H,12,15,30H2,1H3,(H,32,33);1H
InChIKeyDIROPHQRLIJWLH-UHFFFAOYSA-N
MW515.97 g/mol
LogP5.45
Rot. Bonds7

About 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride

2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride (PubChem CID 18767919) has the molecular formula C26H25ClF3N5O and a molecular weight of 515.97 g/mol. Its IUPAC name is 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
PubChem CID18767919
Molecular FormulaC26H25ClF3N5O
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC Name2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
SMILESCl.Cn1c(NCCC(N)c2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H24F3N5O.ClH/c1-34-24(35)22(19-8-5-9-20(16-19)26(27,28)29)23(18-10-13-31-14-11-18)33-25(34)32-15-12-21(30)17-6-3-2-4-7-17;/h2-11,13-14,16,21H,12,15,30H2,1H3,(H,32,33);1H
InChIKeyDIROPHQRLIJWLH-UHFFFAOYSA-N
XLogP5.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride (CID 18767919) is 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride is Cl.Cn1c(NCCC(N)c2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
The InChIKey is DIROPHQRLIJWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O.ClH/c1-34-24(35)22(19-8-5-9-20(16-19)26(27,28)29)23(18-10-13-31-14-11-18)33-25(34)32-15-12-21(30)17-6-3-2-4-7-17;/h2-11,13-14,16,21H,12,15,30H2,1H3,(H,32,33);1H.
What are the key properties of 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride has a molecular weight of 515.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 18767919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).