ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N4O4S — CID 39977275

IUPACethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(C)o1
InChIInChI=1S/C21H22N4O4S/c1-5-28-20(26)17-15(10-30-19-14(9-22)11(2)8-12(3)23-19)24-21(27)25-18(17)16-7-6-13(4)29-16/h6-8,18H,5,10H2,1-4H3,(H2,24,25,27)/t18-/m1/s1
InChIKeyXXHCAAHHDKIBHQ-GOSISDBHSA-N
MW426.50 g/mol
LogP3.43
Rot. Bonds6

About ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 39977275) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID39977275
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(C)o1
InChIInChI=1S/C21H22N4O4S/c1-5-28-20(26)17-15(10-30-19-14(9-22)11(2)8-12(3)23-19)24-21(27)25-18(17)16-7-6-13(4)29-16/h6-8,18H,5,10H2,1-4H3,(H2,24,25,27)/t18-/m1/s1
InChIKeyXXHCAAHHDKIBHQ-GOSISDBHSA-N
XLogP3.43
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 39977275) is ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(C)o1.
What is the InChIKey of ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XXHCAAHHDKIBHQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-5-28-20(26)17-15(10-30-19-14(9-22)11(2)8-12(3)23-19)24-21(27)25-18(17)16-7-6-13(4)29-16/h6-8,18H,5,10H2,1-4H3,(H2,24,25,27)/t18-/m1/s1.
What are the key properties of ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 39977275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).