ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H21N3O3S — CID 29047245

IUPACethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C16H21N3O3S/c1-2-22-15(20)13-11(10-19-7-3-4-8-19)17-16(21)18-14(13)12-6-5-9-23-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyOSRGPQQEXACCAO-AWEZNQCLSA-N
MW335.43 g/mol
LogP2.02
Rot. Bonds5

About ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29047245) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29047245
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Nameethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C16H21N3O3S/c1-2-22-15(20)13-11(10-19-7-3-4-8-19)17-16(21)18-14(13)12-6-5-9-23-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H2,17,18,21)/t14-/m0/s1
InChIKeyOSRGPQQEXACCAO-AWEZNQCLSA-N
XLogP2.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl (4S)-2-oxo-6-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607853
ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047300
ethyl 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276916
ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690432
ethyl 6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276895
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl (4R)-6-[[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124769819
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456899
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456957

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 29047245) is ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCC2)NC(=O)N[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OSRGPQQEXACCAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-2-22-15(20)13-11(10-19-7-3-4-8-19)17-16(21)18-14(13)12-6-5-9-23-12/h5-6,9,14H,2-4,7-8,10H2,1H3,(H2,17,18,21)/t14-/m0/s1.
What are the key properties of ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29047245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).