ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H30N4O4 — CID 95184572

IUPACethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)CC1
InChIInChI=1S/C22H30N4O4/c1-4-10-25-11-13-26(14-12-25)15-18-19(21(27)30-5-2)20(24-22(28)23-18)16-6-8-17(29-3)9-7-16/h4,6-9,20H,1,5,10-15H2,2-3H3,(H2,23,24,28)/t20-/m1/s1
InChIKeyAYDRAXUWULHBCN-HXUWFJFHSA-N
MW414.51 g/mol
LogP1.67
Rot. Bonds8

About ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184572) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184572
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nameethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)CC1
InChIInChI=1S/C22H30N4O4/c1-4-10-25-11-13-26(14-12-25)15-18-19(21(27)30-5-2)20(24-22(28)23-18)16-6-8-17(29-3)9-7-16/h4,6-9,20H,1,5,10-15H2,2-3H3,(H2,23,24,28)/t20-/m1/s1
InChIKeyAYDRAXUWULHBCN-HXUWFJFHSA-N
XLogP1.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-(4-ethylphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184108
ethyl (4S)-4-(4-nitrophenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184051
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29021147
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
ethyl 4-(4-methoxyphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920888
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27994188
ethyl (4R)-4-(4-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604740
ethyl (4R)-4-(4-ethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95202035
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl (4S)-6-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184503
ethyl (4S)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607460
ethyl 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46253676

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184572) is ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)cc3)NC(=O)N2)CC1.
What is the InChIKey of ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AYDRAXUWULHBCN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-4-10-25-11-13-26(14-12-25)15-18-19(21(27)30-5-2)20(24-22(28)23-18)16-6-8-17(29-3)9-7-16/h4,6-9,20H,1,5,10-15H2,2-3H3,(H2,23,24,28)/t20-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-methoxyphenyl)-2-oxo-6-[(4-prop-2-enylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).