4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one

C20H24N6O2 — CID 160790771

IUPAC4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one
SMILESC.CC(C)Nc1n[nH]c(=O)c2ccccc12.Nc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H13N3O.C8H7N3O.CH4/c1-7(2)12-10-8-5-3-4-6-9(8)11(15)14-13-10;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h3-7H,1-2H3,(H,12,13)(H,14,15);1-4H,(H2,9,10)(H,11,12);1H4
InChIKeySBUJOJWBXSVQAB-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.88
Rot. Bonds2

About 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one

4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one (PubChem CID 160790771) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one
PubChem CID160790771
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one
SMILESC.CC(C)Nc1n[nH]c(=O)c2ccccc12.Nc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C11H13N3O.C8H7N3O.CH4/c1-7(2)12-10-8-5-3-4-6-9(8)11(15)14-13-10;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h3-7H,1-2H3,(H,12,13)(H,14,15);1-4H,(H2,9,10)(H,11,12);1H4
InChIKeySBUJOJWBXSVQAB-UHFFFAOYSA-N
XLogP2.88
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one?
The IUPAC name of 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one (CID 160790771) is 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one.
What is the SMILES notation for 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one?
The canonical SMILES for 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one is C.CC(C)Nc1n[nH]c(=O)c2ccccc12.Nc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one?
The InChIKey is SBUJOJWBXSVQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C8H7N3O.CH4/c1-7(2)12-10-8-5-3-4-6-9(8)11(15)14-13-10;9-7-5-3-1-2-4-6(5)8(12)11-10-7;/h3-7H,1-2H3,(H,12,13)(H,14,15);1-4H,(H2,9,10)(H,11,12);1H4.
What are the key properties of 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one?
4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one has a molecular weight of 380.45 g/mol, XLogP of 2.88, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2H-phthalazin-1-one;methane;4-(propan-2-ylamino)-2H-phthalazin-1-one is sourced from PubChem (CID 160790771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).