4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C14H21N3O2 — CID 118741016

IUPAC4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ncnc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C14H21N3O2/c1-18-14-12-2-5-17(8-11-4-7-19-9-11)6-3-13(12)15-10-16-14/h10-11H,2-9H2,1H3
InChIKeyUNMIFEILTBMKFQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.92
Rot. Bonds3

About 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 118741016) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID118741016
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ncnc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C14H21N3O2/c1-18-14-12-2-5-17(8-11-4-7-19-9-11)6-3-13(12)15-10-16-14/h10-11H,2-9H2,1H3
InChIKeyUNMIFEILTBMKFQ-UHFFFAOYSA-N
XLogP0.92
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 73355001
2-(Dimethylamino)-1-(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404890
7-Ethylsulfonyl-4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516546
4-Ethoxy-7-ethylsulfonyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516585
7-Cyclopropylsulfonyl-4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516586
7-(2-Methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516607
4-ethoxy-6-(2-methoxyethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53538543
7-(2-Methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118744492
2-Cyclopropyl-7-methyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 11709448
1-[2-Cyclopropyl-4-(3,3,3-trifluoropropoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 69576911
2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219183
4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219216

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 118741016) is 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COc1ncnc2c1CCN(CC1CCOC1)CC2.
What is the InChIKey of 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is UNMIFEILTBMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-18-14-12-2-5-17(8-11-4-7-19-9-11)6-3-13(12)15-10-16-14/h10-11H,2-9H2,1H3.
What are the key properties of 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 263.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 118741016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).