6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one

C14H10ClN3O2 — CID 56677161

IUPAC6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one
SMILESCc1cc(Cl)nc(Nc2ccc3oc(=O)ccc3c2)n1
InChIInChI=1S/C14H10ClN3O2/c1-8-6-12(15)18-14(16-8)17-10-3-4-11-9(7-10)2-5-13(19)20-11/h2-7H,1H3,(H,16,17,18)
InChIKeyCLAFHXYIEQFGIN-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.29
Rot. Bonds2

About 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one

6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one (PubChem CID 56677161) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one.

Molecular Properties

Compound Name6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one
PubChem CID56677161
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one
SMILESCc1cc(Cl)nc(Nc2ccc3oc(=O)ccc3c2)n1
InChIInChI=1S/C14H10ClN3O2/c1-8-6-12(15)18-14(16-8)17-10-3-4-11-9(7-10)2-5-13(19)20-11/h2-7H,1H3,(H,16,17,18)
InChIKeyCLAFHXYIEQFGIN-UHFFFAOYSA-N
XLogP3.29
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one?
The IUPAC name of 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one (CID 56677161) is 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one.
What is the SMILES notation for 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one?
The canonical SMILES for 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one is Cc1cc(Cl)nc(Nc2ccc3oc(=O)ccc3c2)n1.
What is the InChIKey of 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one?
The InChIKey is CLAFHXYIEQFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-8-6-12(15)18-14(16-8)17-10-3-4-11-9(7-10)2-5-13(19)20-11/h2-7H,1H3,(H,16,17,18).
What are the key properties of 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one?
6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one has a molecular weight of 287.71 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-6-methylpyrimidin-2-yl)amino]chromen-2-one is sourced from PubChem (CID 56677161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).