(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone

C15H17N5O2 — CID 97381425

IUPAC(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C15H17N5O2/c1-2-22-14-11-3-7-20(8-4-12(11)18-10-19-14)15(21)13-9-16-5-6-17-13/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyDMNNSDCZRVXAGC-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.91
Rot. Bonds3

About (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone

(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (PubChem CID 97381425) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
PubChem CID97381425
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C15H17N5O2/c1-2-22-14-11-3-7-20(8-4-12(11)18-10-19-14)15(21)13-9-16-5-6-17-13/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyDMNNSDCZRVXAGC-UHFFFAOYSA-N
XLogP0.91
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The IUPAC name of (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (CID 97381425) is (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.
What is the SMILES notation for (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The canonical SMILES for (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is CCOc1ncnc2c1CCN(C(=O)c1cnccn1)CC2.
What is the InChIKey of (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The InChIKey is DMNNSDCZRVXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-2-22-14-11-3-7-20(8-4-12(11)18-10-19-14)15(21)13-9-16-5-6-17-13/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
(4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone has a molecular weight of 299.33 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is sourced from PubChem (CID 97381425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).