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

C18H24ClN3O3 — CID 9307537

IUPACethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN[C@@H](C)c2cccc(Cl)c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C18H24ClN3O3/c1-4-14-16(17(23)25-5-2)15(22-18(24)21-14)10-20-11(3)12-7-6-8-13(19)9-12/h6-9,11,14,20H,4-5,10H2,1-3H3,(H2,21,22,24)/t11-,14-/m0/s1
InChIKeyYJGWRFNNHOCBDO-FZMZJTMJSA-N
MW365.86 g/mol
LogP2.90
Rot. Bonds7

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

ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9307537) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9307537
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Nameethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN[C@@H](C)c2cccc(Cl)c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C18H24ClN3O3/c1-4-14-16(17(23)25-5-2)15(22-18(24)21-14)10-20-11(3)12-7-6-8-13(19)9-12/h6-9,11,14,20H,4-5,10H2,1-3H3,(H2,21,22,24)/t11-,14-/m0/s1
InChIKeyYJGWRFNNHOCBDO-FZMZJTMJSA-N
XLogP2.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
CID 167885963
ethyl (4R)-4-ethyl-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9396634
ethyl (4R)-4-ethyl-6-[[[(S)-furan-2-yl(phenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8755674
ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 136522883
ethyl (4R)-6-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8638515
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9252257
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9136909
ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9307537) is ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN[C@@H](C)c2cccc(Cl)c2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YJGWRFNNHOCBDO-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c1-4-14-16(17(23)25-5-2)15(22-18(24)21-14)10-20-11(3)12-7-6-8-13(19)9-12/h6-9,11,14,20H,4-5,10H2,1-3H3,(H2,21,22,24)/t11-,14-/m0/s1.
What are the key properties of ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9307537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).