2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C14H21N3O2 — CID 143219161

IUPAC2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(OCC3CCCO3)n1)CCNCC2
InChIInChI=1S/C14H21N3O2/c1-10-16-13-5-7-15-6-4-12(13)14(17-10)19-9-11-3-2-8-18-11/h11,15H,2-9H2,1H3
InChIKeyNSQCNFHSPBKOBB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.03
Rot. Bonds3

About 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219161) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219161
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(OCC3CCCO3)n1)CCNCC2
InChIInChI=1S/C14H21N3O2/c1-10-16-13-5-7-15-6-4-12(13)14(17-10)19-9-11-3-2-8-18-11/h11,15H,2-9H2,1H3
InChIKeyNSQCNFHSPBKOBB-UHFFFAOYSA-N
XLogP1.03
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine with MolForge

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Related Compounds

4-chloro-2-methyl-5-nitro-6-(oxolan-2-ylmethoxy)pyrimidine
CID 130268236
3-chloro-4,5-dimethyl-6-(oxolan-2-ylmethoxy)pyridazine
CID 63271996
3-chloro-4,5-dimethyl-6-(oxan-2-ylmethoxy)pyridazine
CID 63271994
N-methyl-1-[4-methyl-2-(oxolan-2-ylmethoxy)pyrimidin-5-yl]methanamine
CID 83189883
2,3-dimethyl-7-(oxolan-2-ylmethoxy)-1H-pyrrolo[2,3-c]pyridine
CID 11565020
methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
CID 131992608
6-methoxy-2-(oxolan-2-ylmethoxy)pyridin-3-amine
CID 115321070
4-chloro-5-methyl-6-(oxan-2-ylmethoxy)pyrimidine
CID 63736573
4-(oxolan-2-ylmethoxy)piperidine;hydrochloride
CID 45074945
2-ethyl-5-methyl-6-(oxolan-2-ylmethoxy)-N-propylpyrimidin-4-amine
CID 80989749
trimethyl(oxolan-2-ylmethoxy)silane
CID 551445
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219161) is 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1nc2c(c(OCC3CCCO3)n1)CCNCC2.
What is the InChIKey of 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is NSQCNFHSPBKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-16-13-5-7-15-6-4-12(13)14(17-10)19-9-11-3-2-8-18-11/h11,15H,2-9H2,1H3.
What are the key properties of 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 263.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxolan-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).