azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone

C18H23N5O — CID 109370993

IUPACazepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
SMILESCc1nc(NCc2cccnc2)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H23N5O/c1-14-21-16(18(24)23-9-4-2-3-5-10-23)11-17(22-14)20-13-15-7-6-8-19-12-15/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,20,21,22)
InChIKeyWUATVSHHCCBGPW-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.81
Rot. Bonds4

About azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone

azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone (PubChem CID 109370993) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
PubChem CID109370993
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Nameazepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
SMILESCc1nc(NCc2cccnc2)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C18H23N5O/c1-14-21-16(18(24)23-9-4-2-3-5-10-23)11-17(22-14)20-13-15-7-6-8-19-12-15/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,20,21,22)
InChIKeyWUATVSHHCCBGPW-UHFFFAOYSA-N
XLogP2.81
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109370979
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
N-(2,6-dichlorophenyl)-2-methyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109371069
1-[4-[6-(pyridin-3-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346006
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109364262
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
N-(4-tert-butylphenyl)-2-methyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109371017
[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363675
(3-methylpiperidin-1-yl)-[6-methyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109329891
2-methyl-4-N-(4-piperidin-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873481
N-(3-acetylphenyl)-2-methyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109371046

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone (CID 109370993) is azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone is Cc1nc(NCc2cccnc2)cc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
The InChIKey is WUATVSHHCCBGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-21-16(18(24)23-9-4-2-3-5-10-23)11-17(22-14)20-13-15-7-6-8-19-12-15/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,20,21,22).
What are the key properties of azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone has a molecular weight of 325.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109370993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).