(3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C22H20Cl2N4O2 — CID 56764813

IUPAC(3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncn2)cc1
InChIInChI=1S/C22H20Cl2N4O2/c1-30-17-5-2-15(3-6-17)20-13-21(26-14-25-20)27-8-10-28(11-9-27)22(29)16-4-7-18(23)19(24)12-16/h2-7,12-14H,8-11H2,1H3
InChIKeyRRAZNUKOPKLVBU-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.42
Rot. Bonds4

About (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 56764813) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID56764813
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name(3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncn2)cc1
InChIInChI=1S/C22H20Cl2N4O2/c1-30-17-5-2-15(3-6-17)20-13-21(26-14-25-20)27-8-10-28(11-9-27)22(29)16-4-7-18(23)19(24)12-16/h2-7,12-14H,8-11H2,1H3
InChIKeyRRAZNUKOPKLVBU-UHFFFAOYSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 56764813) is (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(-c2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncn2)cc1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is RRAZNUKOPKLVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2/c1-30-17-5-2-15(3-6-17)20-13-21(26-14-25-20)27-8-10-28(11-9-27)22(29)16-4-7-18(23)19(24)12-16/h2-7,12-14H,8-11H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 443.33 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 56764813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).