2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C18H30N4O2 — CID 56891582

IUPAC2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CCCC(OC)C3)n1)CCN(C)CC2
InChIInChI=1S/C18H30N4O2/c1-4-24-13-17-19-16-8-11-21(2)10-7-15(16)18(20-17)22-9-5-6-14(12-22)23-3/h14H,4-13H2,1-3H3
InChIKeyZTFKDBSHXQGNKX-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.66
Rot. Bonds5

About 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56891582) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56891582
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CCCC(OC)C3)n1)CCN(C)CC2
InChIInChI=1S/C18H30N4O2/c1-4-24-13-17-19-16-8-11-21(2)10-7-15(16)18(20-17)22-9-5-6-14(12-22)23-3/h14H,4-13H2,1-3H3
InChIKeyZTFKDBSHXQGNKX-UHFFFAOYSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56891582) is 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCOCc1nc2c(c(N3CCCC(OC)C3)n1)CCN(C)CC2.
What is the InChIKey of 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is ZTFKDBSHXQGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-4-24-13-17-19-16-8-11-21(2)10-7-15(16)18(20-17)22-9-5-6-14(12-22)23-3/h14H,4-13H2,1-3H3.
What are the key properties of 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 334.46 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-4-(3-methoxypiperidin-1-yl)-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56891582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).