3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

C21H21ClN6O3 — CID 121027345

IUPAC3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(N2CCN(C(=O)c3c[nH]c(=O)n(Cc4ccccc4Cl)c3=O)CC2)ncn1
InChIInChI=1S/C21H21ClN6O3/c1-14-10-18(25-13-24-14)26-6-8-27(9-7-26)19(29)16-11-23-21(31)28(20(16)30)12-15-4-2-3-5-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,31)
InChIKeyTWRYFKNPSSRQAE-UHFFFAOYSA-N
MW440.89 g/mol
LogP1.30
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione

3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 121027345) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID121027345
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(N2CCN(C(=O)c3c[nH]c(=O)n(Cc4ccccc4Cl)c3=O)CC2)ncn1
InChIInChI=1S/C21H21ClN6O3/c1-14-10-18(25-13-24-14)26-6-8-27(9-7-26)19(29)16-11-23-21(31)28(20(16)30)12-15-4-2-3-5-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,31)
InChIKeyTWRYFKNPSSRQAE-UHFFFAOYSA-N
XLogP1.30
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 71778444
3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027330
(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755287
(2-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755273
3-[(2-chlorophenyl)methyl]-N-(4-methylpyrimidin-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027207
(2-chloro-6-fluorophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731836
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026860
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755340
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027149
3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027133
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 121027345) is 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is Cc1cc(N2CCN(C(=O)c3c[nH]c(=O)n(Cc4ccccc4Cl)c3=O)CC2)ncn1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is TWRYFKNPSSRQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-14-10-18(25-13-24-14)26-6-8-27(9-7-26)19(29)16-11-23-21(31)28(20(16)30)12-15-4-2-3-5-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,31).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione?
3-[(2-chlorophenyl)methyl]-5-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 440.89 g/mol, XLogP of 1.30, 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-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121027345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).