6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C19H21ClN4OS — CID 170954194

IUPAC6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCSCc1ccc(Nc2ncc3cc(Cl)c(=O)n(C(C)C)c3n2)c(C)c1
InChIInChI=1S/C19H21ClN4OS/c1-11(2)24-17-14(8-15(20)18(24)25)9-21-19(23-17)22-16-6-5-13(10-26-4)7-12(16)3/h5-9,11H,10H2,1-4H3,(H,21,22,23)
InChIKeyNQTOLPYDEYZWBC-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.94
Rot. Bonds5

About 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170954194) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID170954194
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCSCc1ccc(Nc2ncc3cc(Cl)c(=O)n(C(C)C)c3n2)c(C)c1
InChIInChI=1S/C19H21ClN4OS/c1-11(2)24-17-14(8-15(20)18(24)25)9-21-19(23-17)22-16-6-5-13(10-26-4)7-12(16)3/h5-9,11H,10H2,1-4H3,(H,21,22,23)
InChIKeyNQTOLPYDEYZWBC-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 170954194) is 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CSCc1ccc(Nc2ncc3cc(Cl)c(=O)n(C(C)C)c3n2)c(C)c1.
What is the InChIKey of 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NQTOLPYDEYZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-11(2)24-17-14(8-15(20)18(24)25)9-21-19(23-17)22-16-6-5-13(10-26-4)7-12(16)3/h5-9,11H,10H2,1-4H3,(H,21,22,23).
What are the key properties of 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 388.92 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).