6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H18ClN3O3S — CID 135944218

IUPAC6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(C)ccc3oc1=O)CC2
InChIInChI=1S/C19H18ClN3O3S/c1-10-3-4-15-11(7-10)16(20)13(18(25)26-15)9-23-6-5-14-12(8-23)17(24)22-19(21-14)27-2/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyWBJWKEFQUSFSKJ-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.12
Rot. Bonds3

About 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944218) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944218
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(C)ccc3oc1=O)CC2
InChIInChI=1S/C19H18ClN3O3S/c1-10-3-4-15-11(7-10)16(20)13(18(25)26-15)9-23-6-5-14-12(8-23)17(24)22-19(21-14)27-2/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24)
InChIKeyWBJWKEFQUSFSKJ-UHFFFAOYSA-N
XLogP3.12
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944218) is 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1c(Cl)c3cc(C)ccc3oc1=O)CC2.
What is the InChIKey of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WBJWKEFQUSFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-10-3-4-15-11(7-10)16(20)13(18(25)26-15)9-23-6-5-14-12(8-23)17(24)22-19(21-14)27-2/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 403.89 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-methyl-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).