1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine

C16H22Cl2N4 — CID 10497403

IUPAC1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine
SMILESCN1CCN(Cc2ccc(Cl)cc2Cl)C(C2=NCCCN2)C1
InChIInChI=1S/C16H22Cl2N4/c1-21-7-8-22(10-12-3-4-13(17)9-14(12)18)15(11-21)16-19-5-2-6-20-16/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,20)
InChIKeyMWLCYRCQDZQPLK-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.50
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine

1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine (PubChem CID 10497403) has the molecular formula C16H22Cl2N4 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine
PubChem CID10497403
Molecular FormulaC16H22Cl2N4
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine
SMILESCN1CCN(Cc2ccc(Cl)cc2Cl)C(C2=NCCCN2)C1
InChIInChI=1S/C16H22Cl2N4/c1-21-7-8-22(10-12-3-4-13(17)9-14(12)18)15(11-21)16-19-5-2-6-20-16/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,20)
InChIKeyMWLCYRCQDZQPLK-UHFFFAOYSA-N
XLogP2.50
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine (CID 10497403) is 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine is CN1CCN(Cc2ccc(Cl)cc2Cl)C(C2=NCCCN2)C1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine?
The InChIKey is MWLCYRCQDZQPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N4/c1-21-7-8-22(10-12-3-4-13(17)9-14(12)18)15(11-21)16-19-5-2-6-20-16/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,19,20).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine?
1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine has a molecular weight of 341.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-4-methyl-2-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine is sourced from PubChem (CID 10497403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).