4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C17H23N5O — CID 118744768

IUPAC4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCn1cc(-c2ncnc3c2CCN(CC2CCOC2)CC3)cn1
InChIInChI=1S/C17H23N5O/c1-21-10-14(8-20-21)17-15-2-5-22(9-13-4-7-23-11-13)6-3-16(15)18-12-19-17/h8,10,12-13H,2-7,9,11H2,1H3
InChIKeyJQCCEGLLSPDYRH-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.31
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 118744768) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID118744768
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCn1cc(-c2ncnc3c2CCN(CC2CCOC2)CC3)cn1
InChIInChI=1S/C17H23N5O/c1-21-10-14(8-20-21)17-15-2-5-22(9-13-4-7-23-11-13)6-3-16(15)18-12-19-17/h8,10,12-13H,2-7,9,11H2,1H3
InChIKeyJQCCEGLLSPDYRH-UHFFFAOYSA-N
XLogP1.31
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 118744768) is 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cn1cc(-c2ncnc3c2CCN(CC2CCOC2)CC3)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is JQCCEGLLSPDYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21-10-14(8-20-21)17-15-2-5-22(9-13-4-7-23-11-13)6-3-16(15)18-12-19-17/h8,10,12-13H,2-7,9,11H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 313.40 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 118744768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).