ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate

C15H18N2O4S — CID 16759659

IUPACethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C
InChIInChI=1S/C15H18N2O4S/c1-4-21-12(19)8-17-9(2)13(10(3)18)14(16-15(17)20)11-6-5-7-22-11/h5-7,14H,4,8H2,1-3H3,(H,16,20)/t14-/m0/s1
InChIKeyNJWTYHMBSYUXHF-AWEZNQCLSA-N
MW322.39 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate

ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate (PubChem CID 16759659) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate
PubChem CID16759659
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C
InChIInChI=1S/C15H18N2O4S/c1-4-21-12(19)8-17-9(2)13(10(3)18)14(16-15(17)20)11-6-5-7-22-11/h5-7,14H,4,8H2,1-3H3,(H,16,20)/t14-/m0/s1
InChIKeyNJWTYHMBSYUXHF-AWEZNQCLSA-N
XLogP2.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate with MolForge

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Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
6-methyl-4-(4-methyl-2-thienyl)-5-(4-morpholinylcarbonyl)-3,4-dihydro-2(1H)-pyrimidinone
CID 2886444
5-acetyl-6-methyl-4-(2-thienyl)-3,4-dihydro-2(1H)-pyrimidinone
CID 2837422
(6R)-5-acetyl-3-(cyclopropylmethyl)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidin-2-one
CID 9548399
(6R)-5-acetyl-3-ethyl-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidin-2-one
CID 16745549
Propyl 6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917279
Methyl 3,5-dimethyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-4-carboxylate
CID 2999918
Ethyl 2-{[3,5-dimethyl-4-oxo-2,6-bis(thiophen-2-YL)piperidine-1-carbonyl]amino}acetate
CID 16016388
methyl (6R)-3-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16759625
(6R)-5-acetyl-3-(2-methoxyethyl)-4-methyl-6-thiophen-2-yl-1,6-dihydropyrimidin-2-one
CID 16759626
6-Methyl-5-(4-morpholinylcarbonyl)-4-(2-thienyl)-3,4-dihydro-2(1H)-pyrimidinone
CID 2886417
Ethyl 1,6-dimethyl-4-(5-methyl-2-thienyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2943964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate (CID 16759659) is ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate is CCOC(=O)CN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C.
What is the InChIKey of ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate?
The InChIKey is NJWTYHMBSYUXHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-21-12(19)8-17-9(2)13(10(3)18)14(16-15(17)20)11-6-5-7-22-11/h5-7,14H,4,8H2,1-3H3,(H,16,20)/t14-/m0/s1.
What are the key properties of ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate?
ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate has a molecular weight of 322.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6R)-5-acetyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl]acetate is sourced from PubChem (CID 16759659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).