4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine

C20H12ClN5O — CID 87693120

IUPAC4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine
SMILES[C-]#[N+]c1ccc(Nc2nc(Cl)cc(Oc3cccc4cccnc34)n2)cc1
InChIInChI=1S/C20H12ClN5O/c1-22-14-7-9-15(10-8-14)24-20-25-17(21)12-18(26-20)27-16-6-2-4-13-5-3-11-23-19(13)16/h2-12H,(H,24,25,26)
InChIKeyRQUGYEAQZZLMGA-UHFFFAOYSA-N
MW373.80 g/mol
LogP5.76
Rot. Bonds4

About 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine

4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine (PubChem CID 87693120) has the molecular formula C20H12ClN5O and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine
PubChem CID87693120
Molecular FormulaC20H12ClN5O
Molecular Weight373.80 g/mol
Exact Mass373.07
IUPAC Name4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine
SMILES[C-]#[N+]c1ccc(Nc2nc(Cl)cc(Oc3cccc4cccnc34)n2)cc1
InChIInChI=1S/C20H12ClN5O/c1-22-14-7-9-15(10-8-14)24-20-25-17(21)12-18(26-20)27-16-6-2-4-13-5-3-11-23-19(13)16/h2-12H,(H,24,25,26)
InChIKeyRQUGYEAQZZLMGA-UHFFFAOYSA-N
XLogP5.76
TPSA64.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.80
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine (CID 87693120) is 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine is [C-]#[N+]c1ccc(Nc2nc(Cl)cc(Oc3cccc4cccnc34)n2)cc1.
What is the InChIKey of 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine?
The InChIKey is RQUGYEAQZZLMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O/c1-22-14-7-9-15(10-8-14)24-20-25-17(21)12-18(26-20)27-16-6-2-4-13-5-3-11-23-19(13)16/h2-12H,(H,24,25,26).
What are the key properties of 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine?
4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine has a molecular weight of 373.80 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine is sourced from PubChem (CID 87693120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).