azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone

C20H24N4O3 — CID 109370505

IUPACazepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H24N4O3/c1-14-22-16(20(25)24-8-4-2-3-5-9-24)11-19(23-14)21-12-15-6-7-17-18(10-15)27-13-26-17/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,21,22,23)
InChIKeyWLDKFNREJJSMBY-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.14
Rot. Bonds4

About azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone

azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone (PubChem CID 109370505) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
PubChem CID109370505
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameazepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C20H24N4O3/c1-14-22-16(20(25)24-8-4-2-3-5-9-24)11-19(23-14)21-12-15-6-7-17-18(10-15)27-13-26-17/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,21,22,23)
InChIKeyWLDKFNREJJSMBY-UHFFFAOYSA-N
XLogP3.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
azepan-1-yl-[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
CID 109370993
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone (CID 109370505) is azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone is Cc1nc(NCc2ccc3c(c2)OCO3)cc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone?
The InChIKey is WLDKFNREJJSMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-22-16(20(25)24-8-4-2-3-5-9-24)11-19(23-14)21-12-15-6-7-17-18(10-15)27-13-26-17/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,21,22,23).
What are the key properties of azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone?
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone has a molecular weight of 368.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 109370505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).