7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C16H21N3O2 — CID 97381436

IUPAC7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)Oc1ncnc2c1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C16H21N3O2/c1-12(2)21-16-14-3-6-19(9-13-5-8-20-10-13)7-4-15(14)17-11-18-16/h5,8,10-12H,3-4,6-7,9H2,1-2H3
InChIKeyFMCFSGHDZHBGMH-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.46
Rot. Bonds4

About 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381436) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381436
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCC(C)Oc1ncnc2c1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C16H21N3O2/c1-12(2)21-16-14-3-6-19(9-13-5-8-20-10-13)7-4-15(14)17-11-18-16/h5,8,10-12H,3-4,6-7,9H2,1-2H3
InChIKeyFMCFSGHDZHBGMH-UHFFFAOYSA-N
XLogP2.46
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381436) is 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CC(C)Oc1ncnc2c1CCN(Cc1ccoc1)CC2.
What is the InChIKey of 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is FMCFSGHDZHBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)21-16-14-3-6-19(9-13-5-8-20-10-13)7-4-15(14)17-11-18-16/h5,8,10-12H,3-4,6-7,9H2,1-2H3.
What are the key properties of 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 287.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).