4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane

C17H22N4O — CID 102604287

IUPAC4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESCc1cc(C)nc(N2CCOCC(Cc3cccnc3)C2)n1
InChIInChI=1S/C17H22N4O/c1-13-8-14(2)20-17(19-13)21-6-7-22-12-16(11-21)9-15-4-3-5-18-10-15/h3-5,8,10,16H,6-7,9,11-12H2,1-2H3
InChIKeyNUEILRCUMLOFAG-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.18
Rot. Bonds3

About 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane

4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane (PubChem CID 102604287) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
PubChem CID102604287
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESCc1cc(C)nc(N2CCOCC(Cc3cccnc3)C2)n1
InChIInChI=1S/C17H22N4O/c1-13-8-14(2)20-17(19-13)21-6-7-22-12-16(11-21)9-15-4-3-5-18-10-15/h3-5,8,10,16H,6-7,9,11-12H2,1-2H3
InChIKeyNUEILRCUMLOFAG-UHFFFAOYSA-N
XLogP2.18
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-methyl-2-[4-(2-pyridin-3-ylethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 166604816
6-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112912257
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
4-methyl-6-[(3R)-3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 124945029
6-methyl-2-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112919450
3-(oxan-4-ylmethyl)pyridine;hydrochloride
CID 175648027
4-(4,6-dimethylpyrimidin-2-yl)-2-pyrazin-2-ylmorpholine
CID 110103191
4-chloro-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-1,3,5-triazin-2-amine
CID 58508232
4-methoxy-6-morpholin-4-yl-N-(pyridin-3-ylmethyl)-1,3,5-triazin-2-amine
CID 171982985
(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
CID 124968385
4-methyl-6-phenoxy-2-[3-(pyridin-3-ylmethoxy)pyrrolidin-1-yl]pyrimidine
CID 154844891

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane (CID 102604287) is 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane is Cc1cc(C)nc(N2CCOCC(Cc3cccnc3)C2)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The InChIKey is NUEILRCUMLOFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-8-14(2)20-17(19-13)21-6-7-22-12-16(11-21)9-15-4-3-5-18-10-15/h3-5,8,10,16H,6-7,9,11-12H2,1-2H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane has a molecular weight of 298.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 102604287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).