4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine

C21H14Cl2N4 — CID 118726576

IUPAC4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine
SMILESCc1ncc(-c2ccnc(-c3cccnc3)c2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H14Cl2N4/c1-13-26-12-18(21(27-13)17-5-4-16(22)10-19(17)23)14-6-8-25-20(9-14)15-3-2-7-24-11-15/h2-12H,1H3
InChIKeyVGEKEIBOASNLBK-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.88
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine

4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine (PubChem CID 118726576) has the molecular formula C21H14Cl2N4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine
PubChem CID118726576
Molecular FormulaC21H14Cl2N4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine
SMILESCc1ncc(-c2ccnc(-c3cccnc3)c2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H14Cl2N4/c1-13-26-12-18(21(27-13)17-5-4-16(22)10-19(17)23)14-6-8-25-20(9-14)15-3-2-7-24-11-15/h2-12H,1H3
InChIKeyVGEKEIBOASNLBK-UHFFFAOYSA-N
XLogP5.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine (CID 118726576) is 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine is Cc1ncc(-c2ccnc(-c3cccnc3)c2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine?
The InChIKey is VGEKEIBOASNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4/c1-13-26-12-18(21(27-13)17-5-4-16(22)10-19(17)23)14-6-8-25-20(9-14)15-3-2-7-24-11-15/h2-12H,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine?
4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine has a molecular weight of 393.28 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine is sourced from PubChem (CID 118726576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).