ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C16H20N4O4 — CID 40933014

IUPACethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCOCC2)=N[C@@H]1c1cccnc1
InChIInChI=1S/C16H20N4O4/c1-2-24-15(22)12-13(11-4-3-5-17-10-11)18-16(19-14(12)21)20-6-8-23-9-7-20/h3-5,10,12-13H,2,6-9H2,1H3,(H,18,19,21)/t12-,13-/m1/s1
InChIKeyBMTDPQOFXUFCLD-CHWSQXEVSA-N
MW332.36 g/mol
LogP0.12
Rot. Bonds3

About ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40933014) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40933014
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nameethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCOCC2)=N[C@@H]1c1cccnc1
InChIInChI=1S/C16H20N4O4/c1-2-24-15(22)12-13(11-4-3-5-17-10-11)18-16(19-14(12)21)20-6-8-23-9-7-20/h3-5,10,12-13H,2,6-9H2,1H3,(H,18,19,21)/t12-,13-/m1/s1
InChIKeyBMTDPQOFXUFCLD-CHWSQXEVSA-N
XLogP0.12
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 42571724
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41088021
ethyl (4R,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
ethyl 4-(3-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036448
ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159886
ethyl (4R,5S)-4-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40769218

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 40933014) is ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCOCC2)=N[C@@H]1c1cccnc1.
What is the InChIKey of ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BMTDPQOFXUFCLD-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-2-24-15(22)12-13(11-4-3-5-17-10-11)18-16(19-14(12)21)20-6-8-23-9-7-20/h3-5,10,12-13H,2,6-9H2,1H3,(H,18,19,21)/t12-,13-/m1/s1.
What are the key properties of ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40933014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).