3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione

C22H27ClN4O3 — CID 121027330

IUPAC3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H27ClN4O3/c23-19-9-5-4-6-16(19)15-27-21(29)18(14-24-22(27)30)20(28)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h4-6,9,14,17H,1-3,7-8,10-13,15H2,(H,24,30)
InChIKeyAQLBZLIEQVDJLO-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.33
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione

3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 121027330) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID121027330
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H27ClN4O3/c23-19-9-5-4-6-16(19)15-27-21(29)18(14-24-22(27)30)20(28)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h4-6,9,14,17H,1-3,7-8,10-13,15H2,(H,24,30)
InChIKeyAQLBZLIEQVDJLO-UHFFFAOYSA-N
XLogP2.33
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione (CID 121027330) is 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is AQLBZLIEQVDJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c23-19-9-5-4-6-16(19)15-27-21(29)18(14-24-22(27)30)20(28)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h4-6,9,14,17H,1-3,7-8,10-13,15H2,(H,24,30).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 430.94 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121027330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).