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

C14H21N3O — CID 118745111

IUPAC4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1ncnc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C14H21N3O/c1-11-13-2-5-17(8-12-4-7-18-9-12)6-3-14(13)16-10-15-11/h10,12H,2-9H2,1H3
InChIKeyBGXPTQSTVCJZQI-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.22
Rot. Bonds2

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

4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 118745111) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID118745111
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1ncnc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C14H21N3O/c1-11-13-2-5-17(8-12-4-7-18-9-12)6-3-14(13)16-10-15-11/h10,12H,2-9H2,1H3
InChIKeyBGXPTQSTVCJZQI-UHFFFAOYSA-N
XLogP1.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 118745111) is 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1ncnc2c1CCN(CC1CCOC1)CC2.
What is the InChIKey of 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is BGXPTQSTVCJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-13-2-5-17(8-12-4-7-18-9-12)6-3-14(13)16-10-15-11/h10,12H,2-9H2,1H3.
What are the key properties of 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 247.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 118745111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).