2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C17H25N3O2 — CID 50951247

IUPAC2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCC[C@H]1C[C@H]1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C17H25N3O2/c1-4-5-12-10-14(12)17(22)20-8-6-13-15(7-9-20)18-11(2)19(3)16(13)21/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyCYUZBRHJNIDXEY-GXTWGEPZSA-N
MW303.41 g/mol
LogP1.45
Rot. Bonds3

About 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50951247) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50951247
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCCC[C@H]1C[C@H]1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C17H25N3O2/c1-4-5-12-10-14(12)17(22)20-8-6-13-15(7-9-20)18-11(2)19(3)16(13)21/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyCYUZBRHJNIDXEY-GXTWGEPZSA-N
XLogP1.45
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50951247) is 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is CCC[C@H]1C[C@H]1C(=O)N1CCc2nc(C)n(C)c(=O)c2CC1.
What is the InChIKey of 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is CYUZBRHJNIDXEY-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-5-12-10-14(12)17(22)20-8-6-13-15(7-9-20)18-11(2)19(3)16(13)21/h12,14H,4-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 303.41 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50951247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).