1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol

C35H28Cl2N6O2 — CID 158356934

IUPAC1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol
SMILESCC(O)(Cc1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1.O=C(Cc1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C18H16ClN3O.C17H12ClN3O/c1-18(23,8-13-9-20-12-21-10-13)17-7-4-15(11-22-17)14-2-5-16(19)6-3-14;18-15-4-1-13(2-5-15)14-3-6-16(21-10-14)17(22)7-12-8-19-11-20-9-12/h2-7,9-12,23H,8H2,1H3;1-6,8-11H,7H2
InChIKeyGSZKRSSKZYHVDM-UHFFFAOYSA-N
MW635.56 g/mol
LogP7.26
Rot. Bonds8

About 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol

1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol (PubChem CID 158356934) has the molecular formula C35H28Cl2N6O2 and a molecular weight of 635.56 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol
PubChem CID158356934
Molecular FormulaC35H28Cl2N6O2
Molecular Weight635.56 g/mol
Exact Mass634.17
IUPAC Name1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol
SMILESCC(O)(Cc1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1.O=C(Cc1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C18H16ClN3O.C17H12ClN3O/c1-18(23,8-13-9-20-12-21-10-13)17-7-4-15(11-22-17)14-2-5-16(19)6-3-14;18-15-4-1-13(2-5-15)14-3-6-16(21-10-14)17(22)7-12-8-19-11-20-9-12/h2-7,9-12,23H,8H2,1H3;1-6,8-11H,7H2
InChIKeyGSZKRSSKZYHVDM-UHFFFAOYSA-N
XLogP7.26
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.56
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[5-[2-(5-Chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 71008058
5-Chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-2-carbaldehyde;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanol
CID 158486757
1-[5-(4-Chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-pyrimidin-5-ylpropan-2-ol
CID 160139973
6-(4-Chlorophenyl)-2-(2-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 165389654
6-(2-Chloro-4-pyridinyl)-4-pyrimidinecarboxylic acid
CID 57569351
6-(6-Chloro-3-pyridinyl)-4-pyrimidinecarboxylic acid
CID 57569774
6-(2-Chlorophenyl)-2-pyridin-2-ylpyrimidine-4-carboxylic acid
CID 58688349
6-(3-Chlorophenyl)-2-(2-methyl-3-pyridinyl)pyrimidine-4-carboxylic acid
CID 67300956
6-[4-(2-Pyridin-3-ylethynyl)phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxylic acid
CID 68755995
Disodium;bis(5-(2-aminopyrimidin-5-yl)pyridine-2-carboxylic acid);carbonate
CID 68806842
6-Chloro-4-[4-[5-(1-chloro-2-methylbutyl)-4-methylpyrimidin-2-yl]piperazin-1-yl]quinoline-2-carboxylic acid
CID 144154427
Ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)
CID 157199022

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol (CID 158356934) is 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol is CC(O)(Cc1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1.O=C(Cc1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol?
The InChIKey is GSZKRSSKZYHVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O.C17H12ClN3O/c1-18(23,8-13-9-20-12-21-10-13)17-7-4-15(11-22-17)14-2-5-16(19)6-3-14;18-15-4-1-13(2-5-15)14-3-6-16(21-10-14)17(22)7-12-8-19-11-20-9-12/h2-7,9-12,23H,8H2,1H3;1-6,8-11H,7H2.
What are the key properties of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol?
1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol has a molecular weight of 635.56 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol is sourced from PubChem (CID 158356934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).