5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate

C18H15ClN3O5S- — CID 135860949

IUPAC5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2
InChIInChI=1S/C18H16ClN3O5S/c19-12-3-1-11(2-4-12)17-20-15-7-8-22(10-14(15)18(23)21-17)9-13-5-6-16(27-13)28(24,25)26/h1-6H,7-10H2,(H,20,21,23)(H,24,25,26)/p-1
InChIKeyZFHHDRWWZITXLI-UHFFFAOYSA-M
MW420.85 g/mol
LogP2.15
Rot. Bonds4

About 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate

5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate (PubChem CID 135860949) has the molecular formula C18H15ClN3O5S- and a molecular weight of 420.85 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
PubChem CID135860949
Molecular FormulaC18H15ClN3O5S-
Molecular Weight420.85 g/mol
Exact Mass420.04
IUPAC Name5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2
InChIInChI=1S/C18H16ClN3O5S/c19-12-3-1-11(2-4-12)17-20-15-7-8-22(10-14(15)18(23)21-17)9-13-5-6-16(27-13)28(24,25)26/h1-6H,7-10H2,(H,20,21,23)(H,24,25,26)/p-1
InChIKeyZFHHDRWWZITXLI-UHFFFAOYSA-M
XLogP2.15
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-6-[(5-ethylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861588
5-[[2-(furan-2-yl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate
CID 135860937
5-[(4-oxo-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-sulfonic acid
CID 135860930
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053
6-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942598
2-(4-chlorophenyl)-6-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943038
6-[(5-bromofuran-2-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862395
2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
2-(4-aminophenyl)-6-[(5-methylfuran-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860968
6-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942180
6-[(5-bromo-2-pyridinyl)methyl]-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945196
6-[(5-iodofuran-2-yl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862418

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The IUPAC name of 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate (CID 135860949) is 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CN(Cc1ccc(S(=O)(=O)[O-])o1)CC2.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
The InChIKey is ZFHHDRWWZITXLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16ClN3O5S/c19-12-3-1-11(2-4-12)17-20-15-7-8-22(10-14(15)18(23)21-17)9-13-5-6-16(27-13)28(24,25)26/h1-6H,7-10H2,(H,20,21,23)(H,24,25,26)/p-1.
What are the key properties of 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate?
5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate has a molecular weight of 420.85 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]furan-2-sulfonate is sourced from PubChem (CID 135860949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).