ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride

C18H26ClN3O3 — CID 167885963

IUPACethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(CNC(C)c2ccccc2)NC(=O)NC1CC.Cl
InChIInChI=1S/C18H25N3O3.ClH/c1-4-14-16(17(22)24-5-2)15(21-18(23)20-14)11-19-12(3)13-9-7-6-8-10-13;/h6-10,12,14,19H,4-5,11H2,1-3H3,(H2,20,21,23);1H
InChIKeyVWUCFZGQJHYZQZ-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride

ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride (PubChem CID 167885963) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
PubChem CID167885963
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Nameethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(CNC(C)c2ccccc2)NC(=O)NC1CC.Cl
InChIInChI=1S/C18H25N3O3.ClH/c1-4-14-16(17(22)24-5-2)15(21-18(23)20-14)11-19-12(3)13-9-7-6-8-10-13;/h6-10,12,14,19H,4-5,11H2,1-3H3,(H2,20,21,23);1H
InChIKeyVWUCFZGQJHYZQZ-UHFFFAOYSA-N
XLogP2.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl (4S)-6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9307537
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 (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7132788
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7806591
ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976442
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9396641
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)-4-ethyl-6-[[2-(2-hydroxyethylamino)benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7602973
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride (CID 167885963) is ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)C1=C(CNC(C)c2ccccc2)NC(=O)NC1CC.Cl.
What is the InChIKey of ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is VWUCFZGQJHYZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.ClH/c1-4-14-16(17(22)24-5-2)15(21-18(23)20-14)11-19-12(3)13-9-7-6-8-10-13;/h6-10,12,14,19H,4-5,11H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride?
ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 167885963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).