2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one

C51H46Cl2F3N9O2 — CID 158504811

IUPAC2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCCCc2ccccc2)nc(-c2ccncc2)c(-c2cc(Cl)cc(Cl)c2)c1=O.Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H24F3N5O.C25H22Cl2N4O/c1-34-24(35)22(19-8-5-9-20(15-19)26(27,28)29)23(18-10-12-31-13-11-18)33-25(34)32-16-21(30)14-17-6-3-2-4-7-17;1-31-24(32)22(19-14-20(26)16-21(27)15-19)23(18-9-12-28-13-10-18)30-25(31)29-11-5-8-17-6-3-2-4-7-17/h2-13,15,21H,14,16,30H2,1H3,(H,32,33);2-4,6-7,9-10,12-16H,5,8,11H2,1H3,(H,29,30)/t21-;/m0./s1
InChIKeyHKILSPUXGRUCSC-BOXHHOBZSA-N
MW944.89 g/mol
LogP10.37
Rot. Bonds14

About 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one

2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 158504811) has the molecular formula C51H46Cl2F3N9O2 and a molecular weight of 944.89 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one
PubChem CID158504811
Molecular FormulaC51H46Cl2F3N9O2
Molecular Weight944.89 g/mol
Exact Mass943.31
IUPAC Name2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCCCc2ccccc2)nc(-c2ccncc2)c(-c2cc(Cl)cc(Cl)c2)c1=O.Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H24F3N5O.C25H22Cl2N4O/c1-34-24(35)22(19-8-5-9-20(15-19)26(27,28)29)23(18-10-12-31-13-11-18)33-25(34)32-16-21(30)14-17-6-3-2-4-7-17;1-31-24(32)22(19-14-20(26)16-21(27)15-19)23(18-9-12-28-13-10-18)30-25(31)29-11-5-8-17-6-3-2-4-7-17/h2-13,15,21H,14,16,30H2,1H3,(H,32,33);2-4,6-7,9-10,12-16H,5,8,11H2,1H3,(H,29,30)/t21-;/m0./s1
InChIKeyHKILSPUXGRUCSC-BOXHHOBZSA-N
XLogP10.37
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.89
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11485846
US10807959, Example B81
CID 146370748
2-[(3S)-3-[4-(2,4-dichlorophenyl)phenyl]piperazin-1-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;dihydrochloride
CID 127024637
2-[(2-Amino-3-phenylpropyl)amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 18767886
2-[[2-Amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 18767902
2-[(2-Amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 18767906
2-[(3-Amino-3-phenylpropyl)amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;hydrochloride
CID 18767919
2-[2-(2-Chlorophenyl)ethylamino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 18767997
2-[(2-Amino-3-phenylpropyl)amino]-5-(3-chloro-4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 18768005
2-[[(2S)-2-amino-3-(2-chlorophenyl)propyl]amino]-5-(4-fluorophenyl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22091786
3-methyl-2-[[(2S)-3-phenyl-2-(propan-2-ylamino)propyl]amino]-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 22091792
2-[[(2S)-2-amino-3-phenylpropyl]amino]-5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22091799

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one (CID 158504811) is 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCCCc2ccccc2)nc(-c2ccncc2)c(-c2cc(Cl)cc(Cl)c2)c1=O.Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is HKILSPUXGRUCSC-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H24F3N5O.C25H22Cl2N4O/c1-34-24(35)22(19-8-5-9-20(15-19)26(27,28)29)23(18-10-12-31-13-11-18)33-25(34)32-16-21(30)14-17-6-3-2-4-7-17;1-31-24(32)22(19-14-20(26)16-21(27)15-19)23(18-9-12-28-13-10-18)30-25(31)29-11-5-8-17-6-3-2-4-7-17/h2-13,15,21H,14,16,30H2,1H3,(H,32,33);2-4,6-7,9-10,12-16H,5,8,11H2,1H3,(H,29,30)/t21-;/m0./s1.
What are the key properties of 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one?
2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 944.89 g/mol, XLogP of 10.37, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-6-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-one;5-(3,5-dichlorophenyl)-3-methyl-2-(3-phenylpropylamino)-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 158504811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).