7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

C10H10ClFN4OS — CID 176974340

IUPAC7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCNc1nc(SC)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C10H10ClFN4OS/c1-3-13-8-4-6(14-10(16-8)18-2)5(12)7(11)15-9(4)17/h3H2,1-2H3,(H,15,17)(H,13,14,16)
InChIKeyVNBKEMSZRWZSHV-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.26
Rot. Bonds3

About 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974340) has the molecular formula C10H10ClFN4OS and a molecular weight of 288.74 g/mol. Its IUPAC name is 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974340
Molecular FormulaC10H10ClFN4OS
Molecular Weight288.74 g/mol
Exact Mass288.02
IUPAC Name7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCCNc1nc(SC)nc2c(F)c(Cl)[nH]c(=O)c12
InChIInChI=1S/C10H10ClFN4OS/c1-3-13-8-4-6(14-10(16-8)18-2)5(12)7(11)15-9(4)17/h3H2,1-2H3,(H,15,17)(H,13,14,16)
InChIKeyVNBKEMSZRWZSHV-UHFFFAOYSA-N
XLogP2.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(Azepan-1-yl)-7-chloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 166533409
4,7-Dichloro-6-cyclopropyl-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 166533506
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 174147837
6-(2,2-Difluoroethyl)-4-[(1-methylcyclopropyl)amino]-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one
CID 176165362
7-chloro-8-fluoro-4-(methylamino)-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974528
7-chloro-8-fluoro-2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974607
4-amino-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974762
7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylsulfanyl-8-fluoro-6H-pyrido[4,3-d]pyrimidin-5-one
CID 172227042
4-amino-7-chloro-8-fluoro-2-methoxy-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974416
4-amino-8-fluoro-7-methyl-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974555
2-methylsulfanyl-4-(2H-pyrrol-4-ylamino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58296325
2-methylsulfanyl-4-[[(3E)-penta-1,3-dien-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 88943623

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974340) is 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is CCNc1nc(SC)nc2c(F)c(Cl)[nH]c(=O)c12.
What is the InChIKey of 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VNBKEMSZRWZSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4OS/c1-3-13-8-4-6(14-10(16-8)18-2)5(12)7(11)15-9(4)17/h3H2,1-2H3,(H,15,17)(H,13,14,16).
What are the key properties of 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 288.74 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).