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

C20H21N5O — CID 97404896

IUPAC7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1cccc(CN2CCc3ncnc(Oc4cccnc4)c3CC2)n1
InChIInChI=1S/C20H21N5O/c1-15-4-2-5-16(24-15)13-25-10-7-18-19(8-11-25)22-14-23-20(18)26-17-6-3-9-21-12-17/h2-6,9,12,14H,7-8,10-11,13H2,1H3
InChIKeyVCHZVWGCYXUKQG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.97
Rot. Bonds4

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

7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404896) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404896
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1cccc(CN2CCc3ncnc(Oc4cccnc4)c3CC2)n1
InChIInChI=1S/C20H21N5O/c1-15-4-2-5-16(24-15)13-25-10-7-18-19(8-11-25)22-14-23-20(18)26-17-6-3-9-21-12-17/h2-6,9,12,14H,7-8,10-11,13H2,1H3
InChIKeyVCHZVWGCYXUKQG-UHFFFAOYSA-N
XLogP2.97
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404896) is 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1cccc(CN2CCc3ncnc(Oc4cccnc4)c3CC2)n1.
What is the InChIKey of 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is VCHZVWGCYXUKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-15-4-2-5-16(24-15)13-25-10-7-18-19(8-11-25)22-14-23-20(18)26-17-6-3-9-21-12-17/h2-6,9,12,14H,7-8,10-11,13H2,1H3.
What are the key properties of 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 347.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-3-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).