pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid

C21H21N7O2 — CID 69475639

IUPACpyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccccc2c1NCCCNc1ncccn1.c1cncnc1
InChIInChI=1S/C17H17N5O2.C4H4N2/c23-16(24)13-11-22-14-6-2-1-5-12(14)15(13)18-7-3-8-19-17-20-9-4-10-21-17;1-2-5-4-6-3-1/h1-2,4-6,9-11H,3,7-8H2,(H,18,22)(H,23,24)(H,19,20,21);1-4H
InChIKeyHCNWNSJOUQZOEY-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.11
Rot. Bonds7

About pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid

pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid (PubChem CID 69475639) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Namepyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid
PubChem CID69475639
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Namepyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccccc2c1NCCCNc1ncccn1.c1cncnc1
InChIInChI=1S/C17H17N5O2.C4H4N2/c23-16(24)13-11-22-14-6-2-1-5-12(14)15(13)18-7-3-8-19-17-20-9-4-10-21-17;1-2-5-4-6-3-1/h1-2,4-6,9-11H,3,7-8H2,(H,18,22)(H,23,24)(H,19,20,21);1-4H
InChIKeyHCNWNSJOUQZOEY-UHFFFAOYSA-N
XLogP3.11
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid?
The IUPAC name of pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid (CID 69475639) is pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid?
The canonical SMILES for pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid is O=C(O)c1cnc2ccccc2c1NCCCNc1ncccn1.c1cncnc1.
What is the InChIKey of pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid?
The InChIKey is HCNWNSJOUQZOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2.C4H4N2/c23-16(24)13-11-22-14-6-2-1-5-12(14)15(13)18-7-3-8-19-17-20-9-4-10-21-17;1-2-5-4-6-3-1/h1-2,4-6,9-11H,3,7-8H2,(H,18,22)(H,23,24)(H,19,20,21);1-4H.
What are the key properties of pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid?
pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid has a molecular weight of 403.45 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine;4-[3-(pyrimidin-2-ylamino)propylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 69475639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).