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

C18H15BrClN3O3S — CID 135944238

IUPAC6-[(6-bromo-4-chloro-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(Br)ccc3oc1=O)CC2
InChIInChI=1S/C18H15BrClN3O3S/c1-27-18-21-13-4-5-23(7-11(13)16(24)22-18)8-12-15(20)10-6-9(19)2-3-14(10)26-17(12)25/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyPOAHLHPYEVXQGR-UHFFFAOYSA-N
MW468.76 g/mol
LogP3.57
Rot. Bonds3

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

6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944238) has the molecular formula C18H15BrClN3O3S and a molecular weight of 468.76 g/mol. Its IUPAC name is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944238
Molecular FormulaC18H15BrClN3O3S
Molecular Weight468.76 g/mol
Exact Mass466.97
IUPAC Name6-[(6-bromo-4-chloro-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(Br)ccc3oc1=O)CC2
InChIInChI=1S/C18H15BrClN3O3S/c1-27-18-21-13-4-5-23(7-11(13)16(24)22-18)8-12-15(20)10-6-9(19)2-3-14(10)26-17(12)25/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24)
InChIKeyPOAHLHPYEVXQGR-UHFFFAOYSA-N
XLogP3.57
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.76
LogP ≤ 53.57
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-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944238) is 6-[(6-bromo-4-chloro-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-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-bromo-4-chloro-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(Br)ccc3oc1=O)CC2.
What is the InChIKey of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is POAHLHPYEVXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O3S/c1-27-18-21-13-4-5-23(7-11(13)16(24)22-18)8-12-15(20)10-6-9(19)2-3-14(10)26-17(12)25/h2-3,6H,4-5,7-8H2,1H3,(H,21,22,24).
What are the key properties of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 468.76 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).