4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one

C21H22Cl2N4O3 — CID 71282679

IUPAC4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)CCN1CC1CCOCC1
InChIInChI=1S/C21H22Cl2N4O3/c22-16-2-1-15(9-17(16)23)18-10-19(25-13-24-18)21(29)27-6-5-26(20(28)12-27)11-14-3-7-30-8-4-14/h1-2,9-10,13-14H,3-8,11-12H2
InChIKeyUUGHGMOIQJYIHC-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.16
Rot. Bonds4

About 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one

4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one (PubChem CID 71282679) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one
PubChem CID71282679
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)CCN1CC1CCOCC1
InChIInChI=1S/C21H22Cl2N4O3/c22-16-2-1-15(9-17(16)23)18-10-19(25-13-24-18)21(29)27-6-5-26(20(28)12-27)11-14-3-7-30-8-4-14/h1-2,9-10,13-14H,3-8,11-12H2
InChIKeyUUGHGMOIQJYIHC-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one (CID 71282679) is 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one is O=C1CN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3)ncn2)CCN1CC1CCOCC1.
What is the InChIKey of 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one?
The InChIKey is UUGHGMOIQJYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c22-16-2-1-15(9-17(16)23)18-10-19(25-13-24-18)21(29)27-6-5-26(20(28)12-27)11-14-3-7-30-8-4-14/h1-2,9-10,13-14H,3-8,11-12H2.
What are the key properties of 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one?
4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one has a molecular weight of 449.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]-1-(oxan-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 71282679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).