2-pyrimidin-2-yloxazepane

C9H13N3O — CID 130928159

IUPAC2-pyrimidin-2-yloxazepane
SMILESc1cnc(N2CCCCCO2)nc1
InChIInChI=1S/C9H13N3O/c1-2-7-12(13-8-3-1)9-10-5-4-6-11-9/h4-6H,1-3,7-8H2
InChIKeyWBINUFVIRKSBEV-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.40
Rot. Bonds1

About 2-pyrimidin-2-yloxazepane

2-pyrimidin-2-yloxazepane (PubChem CID 130928159) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-pyrimidin-2-yloxazepane.

Molecular Properties

Compound Name2-pyrimidin-2-yloxazepane
PubChem CID130928159
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-pyrimidin-2-yloxazepane
SMILESc1cnc(N2CCCCCO2)nc1
InChIInChI=1S/C9H13N3O/c1-2-7-12(13-8-3-1)9-10-5-4-6-11-9/h4-6H,1-3,7-8H2
InChIKeyWBINUFVIRKSBEV-UHFFFAOYSA-N
XLogP1.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxazinan-2-yl)pyridin-2-amine
CID 104540683
piperazine;2-piperidin-1-ylpyrimidine;hydrofluoride
CID 174800980
oxazepan-2-yl-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 122144453
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
[(3R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(oxazinan-2-yl)methanone
CID 97483859
[(3aS,5S,7aS)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124787082
oxazinan-2-yl-(7-pyrimidin-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanone
CID 133140974
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
2-pyrazolidin-1-ylpyrimidine
CID 131084968
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112855694

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yloxazepane?
The IUPAC name of 2-pyrimidin-2-yloxazepane (CID 130928159) is 2-pyrimidin-2-yloxazepane.
What is the SMILES notation for 2-pyrimidin-2-yloxazepane?
The canonical SMILES for 2-pyrimidin-2-yloxazepane is c1cnc(N2CCCCCO2)nc1.
What is the InChIKey of 2-pyrimidin-2-yloxazepane?
The InChIKey is WBINUFVIRKSBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-2-7-12(13-8-3-1)9-10-5-4-6-11-9/h4-6H,1-3,7-8H2.
What are the key properties of 2-pyrimidin-2-yloxazepane?
2-pyrimidin-2-yloxazepane has a molecular weight of 179.22 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yloxazepane is sourced from PubChem (CID 130928159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).