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

C28H29ClF3N5O — CID 18768028

IUPAC2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
SMILESCl.Cn1c(NCC(C)(C)C(N)c2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C28H28F3N5O.ClH/c1-27(2,24(32)19-8-5-4-6-9-19)17-34-26-35-23(18-12-14-33-15-13-18)22(25(37)36(26)3)20-10-7-11-21(16-20)28(29,30)31;/h4-16,24H,17,32H2,1-3H3,(H,34,35);1H
InChIKeyIXQIMVZJNDECQS-UHFFFAOYSA-N
MW544.02 g/mol
LogP6.09
Rot. Bonds7

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

2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride (PubChem CID 18768028) has the molecular formula C28H29ClF3N5O and a molecular weight of 544.02 g/mol. Its IUPAC name is 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
PubChem CID18768028
Molecular FormulaC28H29ClF3N5O
Molecular Weight544.02 g/mol
Exact Mass543.20
IUPAC Name2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
SMILESCl.Cn1c(NCC(C)(C)C(N)c2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C28H28F3N5O.ClH/c1-27(2,24(32)19-8-5-4-6-9-19)17-34-26-35-23(18-12-14-33-15-13-18)22(25(37)36(26)3)20-10-7-11-21(16-20)28(29,30)31;/h4-16,24H,17,32H2,1-3H3,(H,34,35);1H
InChIKeyIXQIMVZJNDECQS-UHFFFAOYSA-N
XLogP6.09
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.02
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Amg-548
CID 11167112
(5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
CID 46830239
(2e,5r)-2-Imino-3-Methyl-5-Phenyl-5-[3-(Pyridin-3-Yl)phenyl]imidazolidin-4-One
CID 70685236
3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(1S)-1-phenylethyl]benzamide
CID 168278326
2-[[2-(3-Fluorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 9880962
3-Methyl-2-(2-phenylethylamino)-6-pyridin-4-ylpyrimidin-4-one
CID 9882994
3-Methyl-2-[[2-(3-methylphenyl)-2-oxoethyl]amino]-6-pyridin-4-ylpyrimidin-4-one
CID 9923750
2-[[2-(4-Fluorophenyl)-2-oxoethyl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 10131935
3-methyl-2-(2-oxo-2-phenylethylamino)-6-pyridin-4-yl-3H-pyrimidin-4-one
CID 10308589
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
CID 10576280
(6S)-2-amino-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
CID 11185491
2-Amino-3-methyl-5-phenyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 11359820

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride (CID 18768028) is 2-[(3-amino-2,2-dimethyl-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-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride is Cl.Cn1c(NCC(C)(C)C(N)c2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
The InChIKey is IXQIMVZJNDECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O.ClH/c1-27(2,24(32)19-8-5-4-6-9-19)17-34-26-35-23(18-12-14-33-15-13-18)22(25(37)36(26)3)20-10-7-11-21(16-20)28(29,30)31;/h4-16,24H,17,32H2,1-3H3,(H,34,35);1H.
What are the key properties of 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride?
2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride has a molecular weight of 544.02 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2-dimethyl-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 18768028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).