ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H30N4O5 — CID 92665283

IUPACethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C21H30N4O5/c1-5-30-20(26)17-15(13-25-11-9-24(2)10-12-25)22-21(27)23-18(17)14-7-6-8-16(28-3)19(14)29-4/h6-8,18H,5,9-13H2,1-4H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyDFHGSMMFFUMATD-SFHVURJKSA-N
MW418.49 g/mol
LogP1.12
Rot. Bonds7

About ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92665283) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92665283
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC
InChIInChI=1S/C21H30N4O5/c1-5-30-20(26)17-15(13-25-11-9-24(2)10-12-25)22-21(27)23-18(17)14-7-6-8-16(28-3)19(14)29-4/h6-8,18H,5,9-13H2,1-4H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyDFHGSMMFFUMATD-SFHVURJKSA-N
XLogP1.12
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665319
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-oxo-6-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665340
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184399
ethyl 6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366400
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
ethyl 4-(2-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491740
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184427
ethyl (4R)-6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184415
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92665283) is ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1cccc(OC)c1OC.
What is the InChIKey of ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DFHGSMMFFUMATD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-5-30-20(26)17-15(13-25-11-9-24(2)10-12-25)22-21(27)23-18(17)14-7-6-8-16(28-3)19(14)29-4/h6-8,18H,5,9-13H2,1-4H3,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92665283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).