2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine

C9H11ClN2O2 — CID 105468148

IUPAC2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
SMILESCOc1nc(Cl)nc2c1CCOCC2
InChIInChI=1S/C9H11ClN2O2/c1-13-8-6-2-4-14-5-3-7(6)11-9(10)12-8/h2-5H2,1H3
InChIKeyAZXVCSOOYZSMBA-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.25
Rot. Bonds1

About 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine

2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine (PubChem CID 105468148) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
PubChem CID105468148
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
SMILESCOc1nc(Cl)nc2c1CCOCC2
InChIInChI=1S/C9H11ClN2O2/c1-13-8-6-2-4-14-5-3-7(6)11-9(10)12-8/h2-5H2,1H3
InChIKeyAZXVCSOOYZSMBA-UHFFFAOYSA-N
XLogP1.25
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine
CID 105448888
2-chloro-4-methoxy-5,7-dihydrofuro[3,4-d]pyrimidine;ethane
CID 172576438
methyl 2-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine-4-carboxylate
CID 131545177
2-(4-methoxy-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl)ethanamine
CID 105462878
3-(4-methoxy-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl)-N-methylpropan-1-amine
CID 105499150
1,4-dioxane;2,4,6-trichloro-1,3,5-triazine
CID 175183394
2-N-(4-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)propane-1,2-diamine
CID 83842774
2-chloro-4-propan-2-yloxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 172576480
2,4-dimethoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 156555750
2,4-dichloro-6-methoxy-5-methylpyrimidine
CID 118141128
8,10-dichloro-7-methoxy-3,4-dihydro-1H-pyrano[4,3-b]quinoline
CID 107622850
5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
CID 58054167

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
The IUPAC name of 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine (CID 105468148) is 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
The canonical SMILES for 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine is COc1nc(Cl)nc2c1CCOCC2.
What is the InChIKey of 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
The InChIKey is AZXVCSOOYZSMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-13-8-6-2-4-14-5-3-7(6)11-9(10)12-8/h2-5H2,1H3.
What are the key properties of 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine?
2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine has a molecular weight of 214.65 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine is sourced from PubChem (CID 105468148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).