3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid

C24H17N5O2 — CID 53316960

IUPAC3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(Nc3ccccc3)ncc12
InChIInChI=1S/C24H17N5O2/c30-23(31)15-11-12-18-19-14-25-24(27-17-9-5-2-6-10-17)29-21(19)22(28-20(18)13-15)26-16-7-3-1-4-8-16/h1-14H,(H,26,28)(H,30,31)(H,25,27,29)
InChIKeyOREHNFKBJZRVLO-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.36
Rot. Bonds5

About 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid

3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53316960) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53316960
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(Nc3ccccc3)ncc12
InChIInChI=1S/C24H17N5O2/c30-23(31)15-11-12-18-19-14-25-24(27-17-9-5-2-6-10-17)29-21(19)22(28-20(18)13-15)26-16-7-3-1-4-8-16/h1-14H,(H,26,28)(H,30,31)(H,25,27,29)
InChIKeyOREHNFKBJZRVLO-UHFFFAOYSA-N
XLogP5.36
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Silmitasertib
CID 24748573
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
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CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962

Frequently Asked Questions

What is the IUPAC name of 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53316960) is 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(Nc3ccccc3)ncc12.
What is the InChIKey of 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is OREHNFKBJZRVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c30-23(31)15-11-12-18-19-14-25-24(27-17-9-5-2-6-10-17)29-21(19)22(28-20(18)13-15)26-16-7-3-1-4-8-16/h1-14H,(H,26,28)(H,30,31)(H,25,27,29).
What are the key properties of 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid?
3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53316960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).