2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C15H17N5O3 — CID 50963432

IUPAC2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)c1c[nH]c(=O)cn1)CC2
InChIInChI=1S/C15H17N5O3/c1-9-18-11-4-6-20(5-3-10(11)14(22)19(9)2)15(23)12-7-17-13(21)8-16-12/h7-8H,3-6H2,1-2H3,(H,17,21)
InChIKeyQSFQLOHSOUXBEA-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.59
Rot. Bonds1

About 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50963432) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50963432
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)c1c[nH]c(=O)cn1)CC2
InChIInChI=1S/C15H17N5O3/c1-9-18-11-4-6-20(5-3-10(11)14(22)19(9)2)15(23)12-7-17-13(21)8-16-12/h7-8H,3-6H2,1-2H3,(H,17,21)
InChIKeyQSFQLOHSOUXBEA-UHFFFAOYSA-N
XLogP-0.59
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50963432) is 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)c1c[nH]c(=O)cn1)CC2.
What is the InChIKey of 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is QSFQLOHSOUXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9-18-11-4-6-20(5-3-10(11)14(22)19(9)2)15(23)12-7-17-13(21)8-16-12/h7-8H,3-6H2,1-2H3,(H,17,21).
What are the key properties of 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 315.33 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(6-oxo-1H-pyrazine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50963432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).