1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C16H22N6O2 — CID 50948274

IUPAC1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(C)nc(N(C)Cc3nonc3C)c2CC1
InChIInChI=1S/C16H22N6O2/c1-10-15(20-24-19-10)9-21(4)16-13-5-7-22(12(3)23)8-6-14(13)17-11(2)18-16/h5-9H2,1-4H3
InChIKeyMZGGROQZMVJUPD-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.06
Rot. Bonds3

About 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 50948274) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID50948274
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCC(=O)N1CCc2nc(C)nc(N(C)Cc3nonc3C)c2CC1
InChIInChI=1S/C16H22N6O2/c1-10-15(20-24-19-10)9-21(4)16-13-5-7-22(12(3)23)8-6-14(13)17-11(2)18-16/h5-9H2,1-4H3
InChIKeyMZGGROQZMVJUPD-UHFFFAOYSA-N
XLogP1.06
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 50948274) is 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CC(=O)N1CCc2nc(C)nc(N(C)Cc3nonc3C)c2CC1.
What is the InChIKey of 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is MZGGROQZMVJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-10-15(20-24-19-10)9-21(4)16-13-5-7-22(12(3)23)8-6-14(13)17-11(2)18-16/h5-9H2,1-4H3.
What are the key properties of 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 330.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 50948274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).