2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one

C17H12ClN5O — CID 10854465

IUPAC2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one
SMILESNc1nc(N)c2c(=O)c3ccccc3n(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C17H12ClN5O/c18-9-5-7-10(8-6-9)23-12-4-2-1-3-11(12)14(24)13-15(19)21-17(20)22-16(13)23/h1-8H,(H4,19,20,21,22)
InChIKeyBGBDJVJOEOBVKH-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.75
Rot. Bonds1

About 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one

2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one (PubChem CID 10854465) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one.

Molecular Properties

Compound Name2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one
PubChem CID10854465
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one
SMILESNc1nc(N)c2c(=O)c3ccccc3n(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C17H12ClN5O/c18-9-5-7-10(8-6-9)23-12-4-2-1-3-11(12)14(24)13-15(19)21-17(20)22-16(13)23/h1-8H,(H4,19,20,21,22)
InChIKeyBGBDJVJOEOBVKH-UHFFFAOYSA-N
XLogP2.75
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one?
The IUPAC name of 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one (CID 10854465) is 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one.
What is the SMILES notation for 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one?
The canonical SMILES for 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one is Nc1nc(N)c2c(=O)c3ccccc3n(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one?
The InChIKey is BGBDJVJOEOBVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c18-9-5-7-10(8-6-9)23-12-4-2-1-3-11(12)14(24)13-15(19)21-17(20)22-16(13)23/h1-8H,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one?
2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one has a molecular weight of 337.77 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-10-(4-chlorophenyl)pyrimido[4,5-b]quinolin-5-one is sourced from PubChem (CID 10854465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).