ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H31N5O3 — CID 4916909

IUPACethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C23H31N5O3/c1-4-31-22(29)20-19(15-28-12-10-27(11-13-28)9-5-8-24)25-23(30)26-21(20)18-14-16(2)6-7-17(18)3/h6-7,14,21H,4-5,9-13,15H2,1-3H3,(H2,25,26,30)
InChIKeyNQLHADYDEXJROR-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.01
Rot. Bonds7

About ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4916909) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4916909
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nameethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)NC1c1cc(C)ccc1C
InChIInChI=1S/C23H31N5O3/c1-4-31-22(29)20-19(15-28-12-10-27(11-13-28)9-5-8-24)25-23(30)26-21(20)18-14-16(2)6-7-17(18)3/h6-7,14,21H,4-5,9-13,15H2,1-3H3,(H2,25,26,30)
InChIKeyNQLHADYDEXJROR-UHFFFAOYSA-N
XLogP2.01
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915899
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181454
ethyl 4-(2,5-dimethylphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915795
[(4R)-4-(2,5-dimethylphenyl)-5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-di(propan-2-yl)azanium
CID 6987574
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6987629

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4916909) is ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)NC1c1cc(C)ccc1C.
What is the InChIKey of ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NQLHADYDEXJROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-4-31-22(29)20-19(15-28-12-10-27(11-13-28)9-5-8-24)25-23(30)26-21(20)18-14-16(2)6-7-17(18)3/h6-7,14,21H,4-5,9-13,15H2,1-3H3,(H2,25,26,30).
What are the key properties of ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(2-cyanoethyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4916909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).