ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H20ClN3O3S — CID 7452924

IUPACethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C19H20ClN3O3S/c1-2-26-18(24)16-14(11-21-10-12-6-3-4-7-13(12)20)22-19(25)23-17(16)15-8-5-9-27-15/h3-9,17,21H,2,10-11H2,1H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyLMKNTLOPMMVCQD-KRWDZBQOSA-N
MW405.91 g/mol
LogP3.36
Rot. Bonds7

About ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7452924) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7452924
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Nameethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)N[C@H]1c1cccs1
InChIInChI=1S/C19H20ClN3O3S/c1-2-26-18(24)16-14(11-21-10-12-6-3-4-7-13(12)20)22-19(25)23-17(16)15-8-5-9-27-15/h3-9,17,21H,2,10-11H2,1H3,(H2,22,23,25)/t17-/m0/s1
InChIKeyLMKNTLOPMMVCQD-KRWDZBQOSA-N
XLogP3.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25301720
ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25317219
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276918
ethyl (4R)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11920285
ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42887358
ethyl 6-[(2-benzoylbenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987552
ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25315345
ethyl (4S)-6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047300

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7452924) is ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)N[C@H]1c1cccs1.
What is the InChIKey of ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LMKNTLOPMMVCQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-26-18(24)16-14(11-21-10-12-6-3-4-7-13(12)20)22-19(25)23-17(16)15-8-5-9-27-15/h3-9,17,21H,2,10-11H2,1H3,(H2,22,23,25)/t17-/m0/s1.
What are the key properties of ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 405.91 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(2-chlorophenyl)methylamino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7452924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).