3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione

C21H22N4O3 — CID 3244311

IUPAC3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-28-18-9-7-17(8-10-18)25-20(26)15-19(22-21(25)27)24-13-11-23(12-14-24)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,27)
InChIKeyPPVGHWPGSZYANU-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.86
Rot. Bonds4

About 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione

3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 3244311) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID3244311
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-28-18-9-7-17(8-10-18)25-20(26)15-19(22-21(25)27)24-13-11-23(12-14-24)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,27)
InChIKeyPPVGHWPGSZYANU-UHFFFAOYSA-N
XLogP1.86
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione (CID 3244311) is 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione is COc1ccc(-n2c(=O)cc(N3CCN(c4ccccc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is PPVGHWPGSZYANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-18-9-7-17(8-10-18)25-20(26)15-19(22-21(25)27)24-13-11-23(12-14-24)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,27).
What are the key properties of 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione?
3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 378.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-(4-phenylpiperazin-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3244311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).