2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine

C34H25Cl3N6 — CID 146294401

IUPAC2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine
SMILESCc1ncc(-c2ncc(-c3ncc(C)c(-c4ccc(C)c(C)c4)n3)c(-c3ccc(Cl)c(Cl)c3)n2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C34H25Cl3N6/c1-18-8-9-23(12-19(18)2)30-20(3)15-39-33(42-30)27-17-40-34(43-32(27)24-10-11-28(36)29(37)14-24)26-16-38-21(4)41-31(26)22-6-5-7-25(35)13-22/h5-17H,1-4H3
InChIKeyINPRIROQCIXLND-UHFFFAOYSA-N
MW623.98 g/mol
LogP9.59
Rot. Bonds5

About 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine

2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine (PubChem CID 146294401) has the molecular formula C34H25Cl3N6 and a molecular weight of 623.98 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine
PubChem CID146294401
Molecular FormulaC34H25Cl3N6
Molecular Weight623.98 g/mol
Exact Mass622.12
IUPAC Name2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine
SMILESCc1ncc(-c2ncc(-c3ncc(C)c(-c4ccc(C)c(C)c4)n3)c(-c3ccc(Cl)c(Cl)c3)n2)c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C34H25Cl3N6/c1-18-8-9-23(12-19(18)2)30-20(3)15-39-33(42-30)27-17-40-34(43-32(27)24-10-11-28(36)29(37)14-24)26-16-38-21(4)41-31(26)22-6-5-7-25(35)13-22/h5-17H,1-4H3
InChIKeyINPRIROQCIXLND-UHFFFAOYSA-N
XLogP9.59
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.98
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-Chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225498
9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225499
9-chloro-7-(2-chlorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225500
9-chloro-7-(2-chlorophenyl)-2-isopropyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225506
9-chloro-7-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-d][2]benzazepine
CID 13225520
9-Chloro-7-(2-chlorophenyl)-6,7-dihydro-2,6-dimethyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225530
4-(2,4-Dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine
CID 118726576
5-(3,4-Dichlorophenyl)-4-phenylpyrimidin-2-amine
CID 134143946
13-Chloro-2-[1-(pyrimidin-2-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155515934
13-Chloro-2-[1-(pyrimidin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155521446
4-(4-Chlorophenyl)-2-(4-phenylpiperazin-1-yl)-6-pyridin-4-ylpyrimidine
CID 44399536
2-(4-Benzylpiperazin-1-yl)-4-(4-chlorophenyl)-6-pyridin-4-ylpyrimidine
CID 44399540

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine?
The IUPAC name of 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine (CID 146294401) is 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine?
The canonical SMILES for 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine is Cc1ncc(-c2ncc(-c3ncc(C)c(-c4ccc(C)c(C)c4)n3)c(-c3ccc(Cl)c(Cl)c3)n2)c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine?
The InChIKey is INPRIROQCIXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl3N6/c1-18-8-9-23(12-19(18)2)30-20(3)15-39-33(42-30)27-17-40-34(43-32(27)24-10-11-28(36)29(37)14-24)26-16-38-21(4)41-31(26)22-6-5-7-25(35)13-22/h5-17H,1-4H3.
What are the key properties of 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine?
2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine has a molecular weight of 623.98 g/mol, XLogP of 9.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-2-methylpyrimidin-5-yl]-4-(3,4-dichlorophenyl)-5-[4-(3,4-dimethylphenyl)-5-methylpyrimidin-2-yl]pyrimidine is sourced from PubChem (CID 146294401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).