4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile

C22H18N6O — CID 122542391

IUPAC4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H18N6O/c1-13(27-22-16(11-23)21(24)25-12-26-22)18-19(14-7-3-2-4-8-14)28-17-10-6-5-9-15(17)20(18)29/h2-10,12-13H,1H3,(H,28,29)(H3,24,25,26,27)
InChIKeyCZXWJSVWIGLKJI-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.61
Rot. Bonds4

About 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile

4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 122542391) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID122542391
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H18N6O/c1-13(27-22-16(11-23)21(24)25-12-26-22)18-19(14-7-3-2-4-8-14)28-17-10-6-5-9-15(17)20(18)29/h2-10,12-13H,1H3,(H,28,29)(H3,24,25,26,27)
InChIKeyCZXWJSVWIGLKJI-UHFFFAOYSA-N
XLogP3.61
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 122542391) is 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1ncnc(N)c1C#N)c1c(-c2ccccc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is CZXWJSVWIGLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-13(27-22-16(11-23)21(24)25-12-26-22)18-19(14-7-3-2-4-8-14)28-17-10-6-5-9-15(17)20(18)29/h2-10,12-13H,1H3,(H,28,29)(H3,24,25,26,27).
What are the key properties of 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile?
4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 382.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(4-oxo-2-phenyl-1H-quinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122542391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).