N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide

C21H19ClN4O2S — CID 45166432

IUPACN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2ccc(C)nc2)O3)n1
InChIInChI=1S/C21H19ClN4O2S/c1-12-3-4-13(10-24-12)20(27)25-11-16-8-15-7-14(9-17(22)19(15)28-16)18-5-6-23-21(26-18)29-2/h3-7,9-10,16H,8,11H2,1-2H3,(H,25,27)
InChIKeyHNKPJPFYWYCTIP-UHFFFAOYSA-N
MW426.93 g/mol
LogP3.96
Rot. Bonds5

About N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide

N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide (PubChem CID 45166432) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
PubChem CID45166432
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC NameN-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
SMILESCSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2ccc(C)nc2)O3)n1
InChIInChI=1S/C21H19ClN4O2S/c1-12-3-4-13(10-24-12)20(27)25-11-16-8-15-7-14(9-17(22)19(15)28-16)18-5-6-23-21(26-18)29-2/h3-7,9-10,16H,8,11H2,1-2H3,(H,25,27)
InChIKeyHNKPJPFYWYCTIP-UHFFFAOYSA-N
XLogP3.96
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide (CID 45166432) is N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide is CSc1nccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2ccc(C)nc2)O3)n1.
What is the InChIKey of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
The InChIKey is HNKPJPFYWYCTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-12-3-4-13(10-24-12)20(27)25-11-16-8-15-7-14(9-17(22)19(15)28-16)18-5-6-23-21(26-18)29-2/h3-7,9-10,16H,8,11H2,1-2H3,(H,25,27).
What are the key properties of N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide?
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45166432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).