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

C16H21N5O2 — CID 50949530

IUPAC2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C(C)n1cccn1)CC2
InChIInChI=1S/C16H21N5O2/c1-11(21-8-4-7-17-21)15(22)20-9-5-13-14(6-10-20)18-12(2)19(3)16(13)23/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyAFGXOBLFCCUYQG-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.47
Rot. Bonds2

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

2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50949530) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50949530
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C(C)n1cccn1)CC2
InChIInChI=1S/C16H21N5O2/c1-11(21-8-4-7-17-21)15(22)20-9-5-13-14(6-10-20)18-12(2)19(3)16(13)23/h4,7-8,11H,5-6,9-10H2,1-3H3
InChIKeyAFGXOBLFCCUYQG-UHFFFAOYSA-N
XLogP0.47
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50949530) is 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)C(C)n1cccn1)CC2.
What is the InChIKey of 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is AFGXOBLFCCUYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11(21-8-4-7-17-21)15(22)20-9-5-13-14(6-10-20)18-12(2)19(3)16(13)23/h4,7-8,11H,5-6,9-10H2,1-3H3.
What are the key properties of 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 315.38 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(2-pyrazol-1-ylpropanoyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50949530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).