4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile

C22H21N5O2 — CID 135434910

IUPAC4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H21N5O2/c1-29-18-9-7-16(8-10-18)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,24,25,28)
InChIKeyRODNYJWHFJDSLM-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.64
Rot. Bonds4

About 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135434910) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
PubChem CID135434910
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C22H21N5O2/c1-29-18-9-7-16(8-10-18)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,24,25,28)
InChIKeyRODNYJWHFJDSLM-UHFFFAOYSA-N
XLogP2.64
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile (CID 135434910) is 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is RODNYJWHFJDSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-18-9-7-16(8-10-18)20-19(15-23)21(28)25-22(24-20)27-13-11-26(12-14-27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,24,25,28).
What are the key properties of 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).