1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone

C27H21ClFN3O — CID 134795362

IUPAC1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1
InChIInChI=1S/C27H21ClFN3O/c28-21-10-8-20(9-11-21)27-30-24-14-15-32(25(33)16-18-6-12-22(29)13-7-18)17-23(24)26(31-27)19-4-2-1-3-5-19/h1-13H,14-17H2
InChIKeyHLFJUOZYKAYMSS-UHFFFAOYSA-N
MW457.94 g/mol
LogP5.73
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone

1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 134795362) has the molecular formula C27H21ClFN3O and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
PubChem CID134795362
Molecular FormulaC27H21ClFN3O
Molecular Weight457.94 g/mol
Exact Mass457.14
IUPAC Name1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1
InChIInChI=1S/C27H21ClFN3O/c28-21-10-8-20(9-11-21)27-30-24-14-15-32(25(33)16-18-6-12-22(29)13-7-18)17-23(24)26(31-27)19-4-2-1-3-5-19/h1-13H,14-17H2
InChIKeyHLFJUOZYKAYMSS-UHFFFAOYSA-N
XLogP5.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(4-chlorophenyl)-N-ethylquinazoline-2-carboxamide
CID 90655956
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
(R)-2-amino-3-(4-chlorophenyl)-1-(4-(7-fluoroquinazolin-4-yl)piperazin-1-yl)propan-1-one
CID 52946204
[4-(4-Chlorophenyl)quinazolin-2-yl]-piperidin-1-ylmethanone
CID 57523104
N-benzyl-4-(4-chlorophenyl)-N-methylquinazoline-2-carboxamide
CID 90655966
[4-(4-Chlorophenyl)-2-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134795172
(2,3-dichlorophenyl)-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281816
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281817
US10150766, Example 13
CID 118949345
US10150766, Example 54
CID 118949431
US10150766, Example 51
CID 118949432
US10150766, Example 15
CID 118949665

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone (CID 134795362) is 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCc2nc(-c3ccc(Cl)cc3)nc(-c3ccccc3)c2C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is HLFJUOZYKAYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O/c28-21-10-8-20(9-11-21)27-30-24-14-15-32(25(33)16-18-6-12-22(29)13-7-18)17-23(24)26(31-27)19-4-2-1-3-5-19/h1-13H,14-17H2.
What are the key properties of 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone?
1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 457.94 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 134795362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).