1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol

C21H21ClN4O — CID 156865963

IUPAC1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
SMILESOC1CCCCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)C1
InChIInChI=1S/C21H21ClN4O/c22-17-8-6-15(7-9-17)19-12-20(26-11-2-1-5-18(27)14-26)25-21(24-19)16-4-3-10-23-13-16/h3-4,6-10,12-13,18,27H,1-2,5,11,14H2
InChIKeyIJMYQVYTMVFYJH-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.21
Rot. Bonds3

About 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol

1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol (PubChem CID 156865963) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
PubChem CID156865963
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
SMILESOC1CCCCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)C1
InChIInChI=1S/C21H21ClN4O/c22-17-8-6-15(7-9-17)19-12-20(26-11-2-1-5-18(27)14-26)25-21(24-19)16-4-3-10-23-13-16/h3-4,6-10,12-13,18,27H,1-2,5,11,14H2
InChIKeyIJMYQVYTMVFYJH-UHFFFAOYSA-N
XLogP4.21
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 175342252
[(3S,4S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]methanol
CID 156866281
4-(4-chlorophenyl)-6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine
CID 175342188
4-(4-chlorophenyl)-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine;hydrochloride
CID 156865983
1-[4-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 175823757
4-(4-chlorophenyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 156865958
(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 156866137
methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 156866200
(3R,4R)-4-(hydroxymethyl)-1-[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-3-ol
CID 156866330
[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
CID 175342086
4-[5-[6-(3-hydroxypyrrolidin-1-yl)-2-pyridin-3-ylpyrimidin-4-yl]-2-pyridinyl]morpholin-3-one
CID 175342176
[1-[6-(2,4-dichlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]methanol
CID 156865969

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol?
The IUPAC name of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol (CID 156865963) is 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol is OC1CCCCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)C1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol?
The InChIKey is IJMYQVYTMVFYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-8-6-15(7-9-17)19-12-20(26-11-2-1-5-18(27)14-26)25-21(24-19)16-4-3-10-23-13-16/h3-4,6-10,12-13,18,27H,1-2,5,11,14H2.
What are the key properties of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol?
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol has a molecular weight of 380.88 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol is sourced from PubChem (CID 156865963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).