4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine

C9H13N3O2 — CID 105448888

IUPAC4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine
SMILESCOc1nc(N)nc2c1CCOCC2
InChIInChI=1S/C9H13N3O2/c1-13-8-6-2-4-14-5-3-7(6)11-9(10)12-8/h2-5H2,1H3,(H2,10,11,12)
InChIKeyLCBXTXHDVUXECB-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.18
Rot. Bonds1

About 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine

4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine (PubChem CID 105448888) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine
PubChem CID105448888
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine
SMILESCOc1nc(N)nc2c1CCOCC2
InChIInChI=1S/C9H13N3O2/c1-13-8-6-2-4-14-5-3-7(6)11-9(10)12-8/h2-5H2,1H3,(H2,10,11,12)
InChIKeyLCBXTXHDVUXECB-UHFFFAOYSA-N
XLogP0.18
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine
CID 105468148
2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde
CID 83862998
2-(4-methoxy-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl)ethanamine
CID 105462878
4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-methyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine;4-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine;4-methyl-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-amine;4-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine;4-methyl-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-amine
CID 158999257
2-N-(4-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)propane-1,2-diamine
CID 83842774
3-(4-methoxy-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl)-N-methylpropan-1-amine
CID 105499150
4-methoxyspiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine
CID 143863506
2-methoxy-6,8-dihydro-5H-pyrano[3,4-b]pyridin-3-amine
CID 105438665
7,8-dimethoxy-3,4-dihydro-1H-pyrano[4,3-b]quinolin-10-amine
CID 106473119
2-amino-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-4-carbaldehyde
CID 83862973
2-(2-aminoethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-amine
CID 105461902
2,4-dimethoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 156555750

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine?
The IUPAC name of 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine (CID 105448888) is 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine is COc1nc(N)nc2c1CCOCC2.
What is the InChIKey of 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine?
The InChIKey is LCBXTXHDVUXECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-13-8-6-2-4-14-5-3-7(6)11-9(10)12-8/h2-5H2,1H3,(H2,10,11,12).
What are the key properties of 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine?
4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine has a molecular weight of 195.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 105448888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).