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

C20H28N4O2 — CID 56918347

IUPAC7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOC1CCCN(c2nc(C)nc3c2CCN(Cc2ccco2)CC3)C1
InChIInChI=1S/C20H28N4O2/c1-15-21-19-8-11-23(13-17-6-4-12-26-17)10-7-18(19)20(22-15)24-9-3-5-16(14-24)25-2/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3
InChIKeyAUWJCVISECIVHP-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.59
Rot. Bonds4

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

7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56918347) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56918347
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOC1CCCN(c2nc(C)nc3c2CCN(Cc2ccco2)CC3)C1
InChIInChI=1S/C20H28N4O2/c1-15-21-19-8-11-23(13-17-6-4-12-26-17)10-7-18(19)20(22-15)24-9-3-5-16(14-24)25-2/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3
InChIKeyAUWJCVISECIVHP-UHFFFAOYSA-N
XLogP2.59
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56918347) is 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COC1CCCN(c2nc(C)nc3c2CCN(Cc2ccco2)CC3)C1.
What is the InChIKey of 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is AUWJCVISECIVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-21-19-8-11-23(13-17-6-4-12-26-17)10-7-18(19)20(22-15)24-9-3-5-16(14-24)25-2/h4,6,12,16H,3,5,7-11,13-14H2,1-2H3.
What are the key properties of 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 356.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-4-(3-methoxypiperidin-1-yl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56918347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).