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

C22H32N4O6 — CID 95184399

IUPACethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H32N4O6/c1-6-32-21(27)19-15(13-26-9-7-25(2)8-10-26)23-22(28)24-20(19)14-11-17(30-4)18(31-5)12-16(14)29-3/h11-12,20H,6-10,13H2,1-5H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyYQMMCDXAEHUHAN-FQEVSTJZSA-N
MW448.52 g/mol
LogP1.13
Rot. Bonds8

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

ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184399) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184399
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nameethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C22H32N4O6/c1-6-32-21(27)19-15(13-26-9-7-25(2)8-10-26)23-22(28)24-20(19)14-11-17(30-4)18(31-5)12-16(14)29-3/h11-12,20H,6-10,13H2,1-5H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyYQMMCDXAEHUHAN-FQEVSTJZSA-N
XLogP1.13
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184381
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184391
ethyl (4S)-4-(2,3-dimethoxyphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92665283
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450
ethyl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847674
ethyl (4S)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016448
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184234
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957
ethyl (4R)-4-(3,4-difluorophenyl)-6-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183938

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184399) is ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C)CC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YQMMCDXAEHUHAN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-6-32-21(27)19-15(13-26-9-7-25(2)8-10-26)23-22(28)24-20(19)14-11-17(30-4)18(31-5)12-16(14)29-3/h11-12,20H,6-10,13H2,1-5H3,(H2,23,24,28)/t20-/m0/s1.
What are the key properties of ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).