bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride

C34H25Cl3N6O2 — CID 160624132

IUPACbis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride
SMILESCl.O=C(Cc1cccnc1)c1cc(-c2cccc(Cl)c2)ncn1.O=C(Cc1cccnc1)c1cc(-c2cccc(Cl)c2)ncn1
InChIInChI=1S/2C17H12ClN3O.ClH/c2*18-14-5-1-4-13(8-14)15-9-16(21-11-20-15)17(22)7-12-3-2-6-19-10-12;/h2*1-6,8-11H,7H2;1H
InChIKeyJOEYUMLHCDIVGW-UHFFFAOYSA-N
MW655.97 g/mol
LogP7.66
Rot. Bonds8

About bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride

bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride (PubChem CID 160624132) has the molecular formula C34H25Cl3N6O2 and a molecular weight of 655.97 g/mol. Its IUPAC name is bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride.

Molecular Properties

Compound Namebis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride
PubChem CID160624132
Molecular FormulaC34H25Cl3N6O2
Molecular Weight655.97 g/mol
Exact Mass654.11
IUPAC Namebis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride
SMILESCl.O=C(Cc1cccnc1)c1cc(-c2cccc(Cl)c2)ncn1.O=C(Cc1cccnc1)c1cc(-c2cccc(Cl)c2)ncn1
InChIInChI=1S/2C17H12ClN3O.ClH/c2*18-14-5-1-4-13(8-14)15-9-16(21-11-20-15)17(22)7-12-3-2-6-19-10-12;/h2*1-6,8-11H,7H2;1H
InChIKeyJOEYUMLHCDIVGW-UHFFFAOYSA-N
XLogP7.66
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.97
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chlorophenyl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
CID 58349292
6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid;1-[6-[4-chloro-3-(oxolan-3-yloxy)phenyl]pyrimidin-4-yl]-2-pyridin-3-ylethanone
CID 161154323
6-(3-chlorophenyl)-N-methylsulfinylpyrimidine-4-carboxamide
CID 123262355
6-(3-chlorophenyl)-N-pyridin-2-ylpyrimidine-4-carboxamide
CID 44634057
6-(3-chlorophenyl)-N-(1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 44634187
1-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 46949495
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
6-(3-chlorophenyl)-N-[(1R)-1-phenylethyl]pyrimidine-4-carboxamide
CID 44634188
2-pyridin-3-ylacetyl chloride
CID 14697475
1-(3,4-difluorophenyl)-2-pyridin-3-ylethanone
CID 62800700
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
N-(3-chlorophenyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109283424

Frequently Asked Questions

What is the IUPAC name of bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride?
The IUPAC name of bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride (CID 160624132) is bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride.
What is the SMILES notation for bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride?
The canonical SMILES for bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride is Cl.O=C(Cc1cccnc1)c1cc(-c2cccc(Cl)c2)ncn1.O=C(Cc1cccnc1)c1cc(-c2cccc(Cl)c2)ncn1.
What is the InChIKey of bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride?
The InChIKey is JOEYUMLHCDIVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12ClN3O.ClH/c2*18-14-5-1-4-13(8-14)15-9-16(21-11-20-15)17(22)7-12-3-2-6-19-10-12;/h2*1-6,8-11H,7H2;1H.
What are the key properties of bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride?
bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride has a molecular weight of 655.97 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-pyridin-3-ylethanone);hydrochloride is sourced from PubChem (CID 160624132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).