1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

C16H21N5O — CID 70726809

IUPAC1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCOc1cnc(N2CCCN(c3ccncc3C)CC2)nc1
InChIInChI=1S/C16H21N5O/c1-13-10-17-5-4-15(13)20-6-3-7-21(9-8-20)16-18-11-14(22-2)12-19-16/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyIWTBZWPMHVAJTF-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.91
Rot. Bonds3

About 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 70726809) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID70726809
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCOc1cnc(N2CCCN(c3ccncc3C)CC2)nc1
InChIInChI=1S/C16H21N5O/c1-13-10-17-5-4-15(13)20-6-3-7-21(9-8-20)16-18-11-14(22-2)12-19-16/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyIWTBZWPMHVAJTF-UHFFFAOYSA-N
XLogP1.91
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azetidin-1-yl)-5-methoxypyrimidine
CID 163343627
1-(3-methyl-4-pyridinyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepane
CID 70724320
1-(3-methyl-4-pyridinyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 72881421
2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-[1,3]thiazolo[4,5-c]pyridine
CID 171702430
2-methyl-7-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[1,3]oxazolo[5,4-d]pyrimidine
CID 46998134
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
1-(3-methyl-4-pyridinyl)piperazine;dihydrochloride
CID 154825583
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
1-(3-methyl-4-pyridinyl)-4-(2-phenylmethoxyethyl)-1,4-diazepane
CID 134699200
[5-(4-methoxyphenyl)furan-2-yl]-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 131933568
2-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-5-methoxypyrimidine
CID 171701012
1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 146045944

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane (CID 70726809) is 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane is COc1cnc(N2CCCN(c3ccncc3C)CC2)nc1.
What is the InChIKey of 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is IWTBZWPMHVAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-13-10-17-5-4-15(13)20-6-3-7-21(9-8-20)16-18-11-14(22-2)12-19-16/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 299.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxypyrimidin-2-yl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 70726809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).