acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C18H24N6O4 — CID 171321663

IUPACacetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCC(=O)O.Cc1nc2c(c(=O)n1C)CN(C(=O)c1cn3c(n1)CCNCC3)C2
InChIInChI=1S/C16H20N6O2.C2H4O2/c1-10-18-12-8-22(7-11(12)15(23)20(10)2)16(24)13-9-21-6-5-17-4-3-14(21)19-13;1-2(3)4/h9,17H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyGFFUMEBAVJOABW-UHFFFAOYSA-N
MW388.43 g/mol
LogP-0.32
Rot. Bonds1

About acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 171321663) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Nameacetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID171321663
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Nameacetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCC(=O)O.Cc1nc2c(c(=O)n1C)CN(C(=O)c1cn3c(n1)CCNCC3)C2
InChIInChI=1S/C16H20N6O2.C2H4O2/c1-10-18-12-8-22(7-11(12)15(23)20(10)2)16(24)13-9-21-6-5-17-4-3-14(21)19-13;1-2(3)4/h9,17H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyGFFUMEBAVJOABW-UHFFFAOYSA-N
XLogP-0.32
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 171321663) is acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is CC(=O)O.Cc1nc2c(c(=O)n1C)CN(C(=O)c1cn3c(n1)CCNCC3)C2.
What is the InChIKey of acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is GFFUMEBAVJOABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2H4O2/c1-10-18-12-8-22(7-11(12)15(23)20(10)2)16(24)13-9-21-6-5-17-4-3-14(21)19-13;1-2(3)4/h9,17H,3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 388.43 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-dimethyl-6-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).