1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane

C17H20ClN3 — CID 133286642

IUPAC1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane
SMILESCc1nc(Cl)cc(N2CCCC(c3ccccc3)CC2)n1
InChIInChI=1S/C17H20ClN3/c1-13-19-16(18)12-17(20-13)21-10-5-8-15(9-11-21)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
InChIKeyYUFZYNYGBNQORQ-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.21
Rot. Bonds2

About 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane

1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane (PubChem CID 133286642) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane.

Molecular Properties

Compound Name1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane
PubChem CID133286642
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane
SMILESCc1nc(Cl)cc(N2CCCC(c3ccccc3)CC2)n1
InChIInChI=1S/C17H20ClN3/c1-13-19-16(18)12-17(20-13)21-10-5-8-15(9-11-21)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
InChIKeyYUFZYNYGBNQORQ-UHFFFAOYSA-N
XLogP4.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-2-methylpyrimidin-4-yl)azepane
CID 62480915
2-methyl-4-(4-phenylpiperidin-1-yl)pyrimidine
CID 136528453
4-chloro-6-(3-phenylpyrrolidin-1-yl)pyrimidin-2-amine
CID 78984004
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
4-chloro-6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-methylpyrimidine
CID 133390644
4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine
CID 133337360
6-(4-phenylpiperidin-1-yl)pyrimidine-2,4-diamine
CID 11380197
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
(3aS,6aS)-2-(6-chloro-2-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129381760
2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile
CID 126841981
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78918766
4-chloro-2-methyl-6-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]pyrimidine
CID 95789765

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane?
The IUPAC name of 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane (CID 133286642) is 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane.
What is the SMILES notation for 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane?
The canonical SMILES for 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane is Cc1nc(Cl)cc(N2CCCC(c3ccccc3)CC2)n1.
What is the InChIKey of 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane?
The InChIKey is YUFZYNYGBNQORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-13-19-16(18)12-17(20-13)21-10-5-8-15(9-11-21)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3.
What are the key properties of 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane?
1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane has a molecular weight of 301.82 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane is sourced from PubChem (CID 133286642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).