1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C18H26N6O2 — CID 56918482

IUPAC1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCCOCc1nc2c(c(NCCn3cccn3)n1)CCN(C(C)=O)CC2
InChIInChI=1S/C18H26N6O2/c1-3-26-13-17-21-16-6-11-23(14(2)25)10-5-15(16)18(22-17)19-8-12-24-9-4-7-20-24/h4,7,9H,3,5-6,8,10-13H2,1-2H3,(H,19,21,22)
InChIKeyIJDOVTKFVAKAAM-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.27
Rot. Bonds7

About 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 56918482) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID56918482
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCCOCc1nc2c(c(NCCn3cccn3)n1)CCN(C(C)=O)CC2
InChIInChI=1S/C18H26N6O2/c1-3-26-13-17-21-16-6-11-23(14(2)25)10-5-15(16)18(22-17)19-8-12-24-9-4-7-20-24/h4,7,9H,3,5-6,8,10-13H2,1-2H3,(H,19,21,22)
InChIKeyIJDOVTKFVAKAAM-UHFFFAOYSA-N
XLogP1.27
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 56918482) is 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CCOCc1nc2c(c(NCCn3cccn3)n1)CCN(C(C)=O)CC2.
What is the InChIKey of 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is IJDOVTKFVAKAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-3-26-13-17-21-16-6-11-23(14(2)25)10-5-15(16)18(22-17)19-8-12-24-9-4-7-20-24/h4,7,9H,3,5-6,8,10-13H2,1-2H3,(H,19,21,22).
What are the key properties of 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 358.45 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethyl)-4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 56918482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).