5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C19H14ClN5O2 — CID 53324881

IUPAC5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C19H14ClN5O2/c1-21-19-22-9-14-13-6-5-10(18(26)27)7-15(13)24-17(16(14)25-19)23-12-4-2-3-11(20)8-12/h2-9H,1H3,(H,23,24)(H,26,27)(H,21,22,25)
InChIKeyMQIMOJDILSKQTP-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.31
Rot. Bonds4

About 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid

5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 53324881) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID53324881
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILESCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C19H14ClN5O2/c1-21-19-22-9-14-13-6-5-10(18(26)27)7-15(13)24-17(16(14)25-19)23-12-4-2-3-11(20)8-12/h2-9H,1H3,(H,23,24)(H,26,27)(H,21,22,25)
InChIKeyMQIMOJDILSKQTP-UHFFFAOYSA-N
XLogP4.31
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 53324881) is 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is CNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is MQIMOJDILSKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c1-21-19-22-9-14-13-6-5-10(18(26)27)7-15(13)24-17(16(14)25-19)23-12-4-2-3-11(20)8-12/h2-9H,1H3,(H,23,24)(H,26,27)(H,21,22,25).
What are the key properties of 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 379.81 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-(methylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 53324881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).