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

C20H17ClN4O4S — CID 38862034

IUPACethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3sccc3c2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-2-29-19(27)15-14(9-25-10-22-17-13(18(25)26)7-8-30-17)23-20(28)24-16(15)11-3-5-12(21)6-4-11/h3-8,10,16H,2,9H2,1H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyCQTLEMXXJJXGOE-MRXNPFEDSA-N
MW444.90 g/mol
LogP2.98
Rot. Bonds5

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

ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 38862034) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID38862034
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Nameethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cnc3sccc3c2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-2-29-19(27)15-14(9-25-10-22-17-13(18(25)26)7-8-30-17)23-20(28)24-16(15)11-3-5-12(21)6-4-11/h3-8,10,16H,2,9H2,1H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyCQTLEMXXJJXGOE-MRXNPFEDSA-N
XLogP2.98
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-chlorophenyl)-6-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55357129
ethyl 2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42894786
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24576806
ethyl (4S)-6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35115305
ethyl (4S)-4-methyl-2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7531105
ethyl 4-(4-chlorophenyl)-6-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676093
ethyl 4-(4-chlorophenyl)-6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl 4-(4-chlorophenyl)-2-oxo-6-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24578388
ethyl 4-(4-chlorophenyl)-6-[(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43022362
ethyl (4R)-6-[[4-(1-adamantyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51621927

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 38862034) is ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cnc3sccc3c2=O)NC(=O)N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CQTLEMXXJJXGOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-2-29-19(27)15-14(9-25-10-22-17-13(18(25)26)7-8-30-17)23-20(28)24-16(15)11-3-5-12(21)6-4-11/h3-8,10,16H,2,9H2,1H3,(H2,23,24,28)/t16-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.90 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-chlorophenyl)-2-oxo-6-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38862034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).