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

C20H19ClN6O3 — CID 71778444

IUPAC3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN6O3/c21-16-5-2-1-4-14(16)13-27-18(29)15(12-24-20(27)30)17(28)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h1-7,12H,8-11,13H2,(H,24,30)
InChIKeyXRGMOVIWKUTSPP-UHFFFAOYSA-N
MW426.86 g/mol
LogP0.99
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 71778444) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID71778444
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H19ClN6O3/c21-16-5-2-1-4-14(16)13-27-18(29)15(12-24-20(27)30)17(28)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h1-7,12H,8-11,13H2,(H,24,30)
InChIKeyXRGMOVIWKUTSPP-UHFFFAOYSA-N
XLogP0.99
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 121027345
3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027330
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026860
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027149
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027207
3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 121026825
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 71778343
5-(4-acetylpiperazine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121026137
5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026961
5-(piperidine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025993
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(2-phenoxyethyl)-1H-pyrimidine-5-carboxamide
CID 121027252

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione (CID 71778444) is 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is XRGMOVIWKUTSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c21-16-5-2-1-4-14(16)13-27-18(29)15(12-24-20(27)30)17(28)25-8-10-26(11-9-25)19-22-6-3-7-23-19/h1-7,12H,8-11,13H2,(H,24,30).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione?
3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 426.86 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 71778444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).