2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C16H26N4O2 — CID 97404675

IUPAC2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCCOCC(=O)N1CCc2nc(C)nc(NC(C)C)c2CC1
InChIInChI=1S/C16H26N4O2/c1-5-22-10-15(21)20-8-6-13-14(7-9-20)18-12(4)19-16(13)17-11(2)3/h11H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyXYGQATNSPVTTCT-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.57
Rot. Bonds5

About 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 97404675) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID97404675
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCCOCC(=O)N1CCc2nc(C)nc(NC(C)C)c2CC1
InChIInChI=1S/C16H26N4O2/c1-5-22-10-15(21)20-8-6-13-14(7-9-20)18-12(4)19-16(13)17-11(2)3/h11H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyXYGQATNSPVTTCT-UHFFFAOYSA-N
XLogP1.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 97404675) is 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CCOCC(=O)N1CCc2nc(C)nc(NC(C)C)c2CC1.
What is the InChIKey of 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is XYGQATNSPVTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-5-22-10-15(21)20-8-6-13-14(7-9-20)18-12(4)19-16(13)17-11(2)3/h11H,5-10H2,1-4H3,(H,17,18,19).
What are the key properties of 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 97404675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).