[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C26H20Cl3N5O — CID 11203262

IUPAC[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ncc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H20Cl3N5O/c27-18-6-4-17(5-7-18)24-21(20-9-8-19(28)15-22(20)29)16-31-25(32-24)26(35)34-13-11-33(12-14-34)23-3-1-2-10-30-23/h1-10,15-16H,11-14H2
InChIKeyPZHZPZFKUSABQS-UHFFFAOYSA-N
MW524.84 g/mol
LogP6.13
Rot. Bonds4

About [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 11203262) has the molecular formula C26H20Cl3N5O and a molecular weight of 524.84 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID11203262
Molecular FormulaC26H20Cl3N5O
Molecular Weight524.84 g/mol
Exact Mass523.07
IUPAC Name[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ncc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H20Cl3N5O/c27-18-6-4-17(5-7-18)24-21(20-9-8-19(28)15-22(20)29)16-31-25(32-24)26(35)34-13-11-33(12-14-34)23-3-1-2-10-30-23/h1-10,15-16H,11-14H2
InChIKeyPZHZPZFKUSABQS-UHFFFAOYSA-N
XLogP6.13
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.84
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 11203262) is [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ncc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PZHZPZFKUSABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N5O/c27-18-6-4-17(5-7-18)24-21(20-9-8-19(28)15-22(20)29)16-31-25(32-24)26(35)34-13-11-33(12-14-34)23-3-1-2-10-30-23/h1-10,15-16H,11-14H2.
What are the key properties of [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 524.84 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 11203262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).