1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone

C18H26N6O2 — CID 56911476

IUPAC1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2nc(C)nc(NCc3cc(C)nn3C)c2CC1
InChIInChI=1S/C18H26N6O2/c1-12-9-14(23(3)22-12)10-19-18-15-5-7-24(17(25)11-26-4)8-6-16(15)20-13(2)21-18/h9H,5-8,10-11H2,1-4H3,(H,19,20,21)
InChIKeyIAWQUSQNKQTTCI-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.01
Rot. Bonds5

About 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone

1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone (PubChem CID 56911476) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
PubChem CID56911476
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2nc(C)nc(NCc3cc(C)nn3C)c2CC1
InChIInChI=1S/C18H26N6O2/c1-12-9-14(23(3)22-12)10-19-18-15-5-7-24(17(25)11-26-4)8-6-16(15)20-13(2)21-18/h9H,5-8,10-11H2,1-4H3,(H,19,20,21)
InChIKeyIAWQUSQNKQTTCI-UHFFFAOYSA-N
XLogP1.01
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone (CID 56911476) is 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone is COCC(=O)N1CCc2nc(C)nc(NCc3cc(C)nn3C)c2CC1.
What is the InChIKey of 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
The InChIKey is IAWQUSQNKQTTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12-9-14(23(3)22-12)10-19-18-15-5-7-24(17(25)11-26-4)8-6-16(15)20-13(2)21-18/h9H,5-8,10-11H2,1-4H3,(H,19,20,21).
What are the key properties of 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone has a molecular weight of 358.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone is sourced from PubChem (CID 56911476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).