8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one

C17H14N6O — CID 118926653

IUPAC8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one
SMILESNc1cccc(Nc2ncc3[nH]c(=O)c4cc(N)ccc4c3n2)c1
InChIInChI=1S/C17H14N6O/c18-9-2-1-3-11(6-9)21-17-20-8-14-15(23-17)12-5-4-10(19)7-13(12)16(24)22-14/h1-8H,18-19H2,(H,22,24)(H,20,21,23)
InChIKeyANSLAPNHXOSLGV-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.38
Rot. Bonds2

About 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one

8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one (PubChem CID 118926653) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one
PubChem CID118926653
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one
SMILESNc1cccc(Nc2ncc3[nH]c(=O)c4cc(N)ccc4c3n2)c1
InChIInChI=1S/C17H14N6O/c18-9-2-1-3-11(6-9)21-17-20-8-14-15(23-17)12-5-4-10(19)7-13(12)16(24)22-14/h1-8H,18-19H2,(H,22,24)(H,20,21,23)
InChIKeyANSLAPNHXOSLGV-UHFFFAOYSA-N
XLogP2.38
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminoanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
CID 118918549
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
3-[4-(3-aminoanilino)-1,3,5-triazin-2-yl]-1H-benzimidazol-2-one
CID 89274868
3-[2-(3-aminoanilino)quinazolin-6-yl]-4-methyl-1H-pyridin-2-one
CID 162699487
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
8-chloro-2-[3-(3-pyrrolidin-1-ylprop-1-ynyl)anilino]-6H-pyrimido[5,4-c]quinolin-5-one
CID 163797141
2-(3-aminoanilino)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136925179
3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 69466470
3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine
CID 116974873
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
2-N,4-N-bis(3-aminophenyl)-6-N-[(4-aminophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11546096
2-N-(3-aminophenyl)-5-chloro-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 145195348

Frequently Asked Questions

What is the IUPAC name of 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one (CID 118926653) is 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one is Nc1cccc(Nc2ncc3[nH]c(=O)c4cc(N)ccc4c3n2)c1.
What is the InChIKey of 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is ANSLAPNHXOSLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c18-9-2-1-3-11(6-9)21-17-20-8-14-15(23-17)12-5-4-10(19)7-13(12)16(24)22-14/h1-8H,18-19H2,(H,22,24)(H,20,21,23).
What are the key properties of 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one?
8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 318.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-(3-aminoanilino)-5H-pyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 118926653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).