7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C16H20N4O — CID 97404757

IUPAC7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ncccc1CN1CCc2ncnc(C)c2CC1
InChIInChI=1S/C16H20N4O/c1-12-14-5-8-20(9-6-15(14)19-11-18-12)10-13-4-3-7-17-16(13)21-2/h3-4,7,11H,5-6,8-10H2,1-2H3
InChIKeyHFYYQTRHBCNQMZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.79
Rot. Bonds3

About 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404757) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404757
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ncccc1CN1CCc2ncnc(C)c2CC1
InChIInChI=1S/C16H20N4O/c1-12-14-5-8-20(9-6-15(14)19-11-18-12)10-13-4-3-7-17-16(13)21-2/h3-4,7,11H,5-6,8-10H2,1-2H3
InChIKeyHFYYQTRHBCNQMZ-UHFFFAOYSA-N
XLogP1.79
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486
2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 86773101
6-[(2-methoxy-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24913806
6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
CID 80667519
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
2-tert-butyl-6-[(2-methoxy-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913802
4-[[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 136537455
4-methoxy-6-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 171130683
methyl 3-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]propanoate
CID 115537166

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404757) is 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COc1ncccc1CN1CCc2ncnc(C)c2CC1.
What is the InChIKey of 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is HFYYQTRHBCNQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12-14-5-8-20(9-6-15(14)19-11-18-12)10-13-4-3-7-17-16(13)21-2/h3-4,7,11H,5-6,8-10H2,1-2H3.
What are the key properties of 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 284.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).