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

C17H16ClFN4O4S — CID 176974569

IUPAC7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(CNc2nc(S(C)=O)nc3c(F)c(Cl)[nH]c(=O)c23)c(OC)c1
InChIInChI=1S/C17H16ClFN4O4S/c1-26-9-5-4-8(10(6-9)27-2)7-20-15-11-13(21-17(23-15)28(3)25)12(19)14(18)22-16(11)24/h4-6H,7H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyXOKHSFMYAFYWFM-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.48
Rot. Bonds6

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

7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176974569) has the molecular formula C17H16ClFN4O4S and a molecular weight of 426.86 g/mol. Its IUPAC name is 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID176974569
Molecular FormulaC17H16ClFN4O4S
Molecular Weight426.86 g/mol
Exact Mass426.06
IUPAC Name7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(CNc2nc(S(C)=O)nc3c(F)c(Cl)[nH]c(=O)c23)c(OC)c1
InChIInChI=1S/C17H16ClFN4O4S/c1-26-9-5-4-8(10(6-9)27-2)7-20-15-11-13(21-17(23-15)28(3)25)12(19)14(18)22-16(11)24/h4-6H,7H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyXOKHSFMYAFYWFM-UHFFFAOYSA-N
XLogP2.48
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
6-chloro-2-[5-[(2,4-dimethoxyphenyl)methylamino]-6-fluoropyrazin-2-yl]-3-fluoropyridine-4-carboxylic acid
CID 178093542
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxyaniline
CID 11587152
4-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoropyrimidine-2,4-diamine
CID 80829199
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
4-(butylamino)-2-[(2,4-dimethoxyphenyl)methylamino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 171084078
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 104923949
2-bromo-3-fluoro-4-methoxypyridine;N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 167698309
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 176974569) is 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one is COc1ccc(CNc2nc(S(C)=O)nc3c(F)c(Cl)[nH]c(=O)c23)c(OC)c1.
What is the InChIKey of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is XOKHSFMYAFYWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O4S/c1-26-9-5-4-8(10(6-9)27-2)7-20-15-11-13(21-17(23-15)28(3)25)12(19)14(18)22-16(11)24/h4-6H,7H2,1-3H3,(H,22,24)(H,20,21,23).
What are the key properties of 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one?
7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 426.86 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176974569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).