4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

C16H13ClN6O — CID 118953907

IUPAC4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(N)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C16H13ClN6O/c1-8(21-16-20-7-10(6-18)14(19)23-16)12-5-9-4-11(17)2-3-13(9)22-15(12)24/h2-5,7-8H,1H3,(H,22,24)(H3,19,20,21,23)/t8-/m0/s1
InChIKeyNEMZJLWUVYTNQK-QMMMGPOBSA-N
MW340.77 g/mol
LogP2.60
Rot. Bonds3

About 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118953907) has the molecular formula C16H13ClN6O and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118953907
Molecular FormulaC16H13ClN6O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC Name4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(N)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C16H13ClN6O/c1-8(21-16-20-7-10(6-18)14(19)23-16)12-5-9-4-11(17)2-3-13(9)22-15(12)24/h2-5,7-8H,1H3,(H,22,24)(H3,19,20,21,23)/t8-/m0/s1
InChIKeyNEMZJLWUVYTNQK-QMMMGPOBSA-N
XLogP2.60
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 118953907) is 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(N)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NEMZJLWUVYTNQK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13ClN6O/c1-8(21-16-20-7-10(6-18)14(19)23-16)12-5-9-4-11(17)2-3-13(9)22-15(12)24/h2-5,7-8H,1H3,(H,22,24)(H3,19,20,21,23)/t8-/m0/s1.
What are the key properties of 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 340.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118953907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).