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

C15H21N5O — CID 50982665

IUPAC2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1cc(CN2CCc3nc(C)n(C)c(=O)c3CC2)n[nH]1
InChIInChI=1S/C15H21N5O/c1-10-8-12(18-17-10)9-20-6-4-13-14(5-7-20)16-11(2)19(3)15(13)21/h8H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyCOQLSEDKYRGKGO-UHFFFAOYSA-N
MW287.37 g/mol
LogP0.72
Rot. Bonds2

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

2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50982665) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50982665
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1cc(CN2CCc3nc(C)n(C)c(=O)c3CC2)n[nH]1
InChIInChI=1S/C15H21N5O/c1-10-8-12(18-17-10)9-20-6-4-13-14(5-7-20)16-11(2)19(3)15(13)21/h8H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyCOQLSEDKYRGKGO-UHFFFAOYSA-N
XLogP0.72
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50982665) is 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1cc(CN2CCc3nc(C)n(C)c(=O)c3CC2)n[nH]1.
What is the InChIKey of 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is COQLSEDKYRGKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-10-8-12(18-17-10)9-20-6-4-13-14(5-7-20)16-11(2)19(3)15(13)21/h8H,4-7,9H2,1-3H3,(H,17,18).
What are the key properties of 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 287.37 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[(5-methyl-1H-pyrazol-3-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).