ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O6 — CID 95184381

IUPACethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H29N3O6/c1-5-30-20(25)18-14(12-24-8-6-7-9-24)22-21(26)23-19(18)13-10-16(28-3)17(29-4)11-15(13)27-2/h10-11,19H,5-9,12H2,1-4H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyRHHPFBKVGYCZRR-IBGZPJMESA-N
MW419.48 g/mol
LogP1.98
Rot. Bonds8

About ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95184381) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95184381
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nameethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H29N3O6/c1-5-30-20(25)18-14(12-24-8-6-7-9-24)22-21(26)23-19(18)13-10-16(28-3)17(29-4)11-15(13)27-2/h10-11,19H,5-9,12H2,1-4H3,(H2,22,23,26)/t19-/m0/s1
InChIKeyRHHPFBKVGYCZRR-IBGZPJMESA-N
XLogP1.98
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184399
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
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 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4915900
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-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl (4S)-4-(3,4-dimethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183849

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95184381) is ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RHHPFBKVGYCZRR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O6/c1-5-30-20(25)18-14(12-24-8-6-7-9-24)22-21(26)23-19(18)13-10-16(28-3)17(29-4)11-15(13)27-2/h10-11,19H,5-9,12H2,1-4H3,(H2,22,23,26)/t19-/m0/s1.
What are the key properties of ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95184381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).