2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine

C21H22N4O — CID 11617171

IUPAC2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine
SMILESCOc1ccc(-c2cc(-c3ncccn3)c3c(n2)N(C)CCCC3)cc1
InChIInChI=1S/C21H22N4O/c1-25-13-4-3-6-17-18(20-22-11-5-12-23-20)14-19(24-21(17)25)15-7-9-16(26-2)10-8-15/h5,7-12,14H,3-4,6,13H2,1-2H3
InChIKeyJANHKULCVYYDHC-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.99
Rot. Bonds3

About 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine

2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine (PubChem CID 11617171) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine
PubChem CID11617171
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine
SMILESCOc1ccc(-c2cc(-c3ncccn3)c3c(n2)N(C)CCCC3)cc1
InChIInChI=1S/C21H22N4O/c1-25-13-4-3-6-17-18(20-22-11-5-12-23-20)14-19(24-21(17)25)15-7-9-16(26-2)10-8-15/h5,7-12,14H,3-4,6,13H2,1-2H3
InChIKeyJANHKULCVYYDHC-UHFFFAOYSA-N
XLogP3.99
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine with MolForge

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Related Compounds

7-(4-methoxyphenyl)-1-methyl-5-pyridin-2-yl-3,4-dihydro-2H-1,8-naphthyridine
CID 11709718
4-[6-(4-methoxyphenyl)-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 11695822
4-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 13010672
2-(4-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;hydrobromide
CID 44789328
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
2-[2-(4-methoxyphenyl)cyclohexen-1-yl]pyridine
CID 102382394
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
5-amino-2,4-bis(4-methoxyphenyl)-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
CID 101177675
5-(4-methoxy-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 118448880
2-(4-methoxyphenyl)-4-pyrrolidin-1-ylquinoline
CID 45051409
5-methoxy-2-pyrimidin-2-ylbenzonitrile
CID 121010677
4-chloro-2-(4-methoxyphenyl)-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 171470139

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine?
The IUPAC name of 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine (CID 11617171) is 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine.
What is the SMILES notation for 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine?
The canonical SMILES for 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine is COc1ccc(-c2cc(-c3ncccn3)c3c(n2)N(C)CCCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine?
The InChIKey is JANHKULCVYYDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-25-13-4-3-6-17-18(20-22-11-5-12-23-20)14-19(24-21(17)25)15-7-9-16(26-2)10-8-15/h5,7-12,14H,3-4,6,13H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine?
2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine has a molecular weight of 346.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-9-methyl-4-pyrimidin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine is sourced from PubChem (CID 11617171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).