2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile

C23H19ClN6O2 — CID 146222029

IUPAC2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
SMILESCc1nc(NC(C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIInChI=1S/C23H19ClN6O2/c1-13-16(10-25)11-27-23(28-13)29-14(2)18-7-15-8-19(24)21(9-20(15)30-22(18)31)32-12-17-5-3-4-6-26-17/h3-9,11,14H,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyZZHWAZPQCJQQTG-UHFFFAOYSA-N
MW446.90 g/mol
LogP4.30
Rot. Bonds6

About 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile

2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile (PubChem CID 146222029) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
PubChem CID146222029
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
SMILESCc1nc(NC(C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIInChI=1S/C23H19ClN6O2/c1-13-16(10-25)11-27-23(28-13)29-14(2)18-7-15-8-19(24)21(9-20(15)30-22(18)31)32-12-17-5-3-4-6-26-17/h3-9,11,14H,12H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyZZHWAZPQCJQQTG-UHFFFAOYSA-N
XLogP4.30
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile (CID 146222029) is 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile is Cc1nc(NC(C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N.
What is the InChIKey of 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile?
The InChIKey is ZZHWAZPQCJQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-13-16(10-25)11-27-23(28-13)29-14(2)18-7-15-8-19(24)21(9-20(15)30-22(18)31)32-12-17-5-3-4-6-26-17/h3-9,11,14H,12H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile?
2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile has a molecular weight of 446.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 146222029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).