6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one

C16H13Cl2N3O2 — CID 56663453

IUPAC6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one
SMILESCc1nc(Nc2ccc3oc(=O)ccc3c2)nc(Cl)c1CCCl
InChIInChI=1S/C16H13Cl2N3O2/c1-9-12(6-7-17)15(18)21-16(19-9)20-11-3-4-13-10(8-11)2-5-14(22)23-13/h2-5,8H,6-7H2,1H3,(H,19,20,21)
InChIKeyFCSJWYUVCFYSIQ-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.07
Rot. Bonds4

About 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one

6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one (PubChem CID 56663453) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one.

Molecular Properties

Compound Name6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one
PubChem CID56663453
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one
SMILESCc1nc(Nc2ccc3oc(=O)ccc3c2)nc(Cl)c1CCCl
InChIInChI=1S/C16H13Cl2N3O2/c1-9-12(6-7-17)15(18)21-16(19-9)20-11-3-4-13-10(8-11)2-5-14(22)23-13/h2-5,8H,6-7H2,1H3,(H,19,20,21)
InChIKeyFCSJWYUVCFYSIQ-UHFFFAOYSA-N
XLogP4.07
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one?
The IUPAC name of 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one (CID 56663453) is 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one.
What is the SMILES notation for 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one?
The canonical SMILES for 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one is Cc1nc(Nc2ccc3oc(=O)ccc3c2)nc(Cl)c1CCCl.
What is the InChIKey of 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one?
The InChIKey is FCSJWYUVCFYSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-9-12(6-7-17)15(18)21-16(19-9)20-11-3-4-13-10(8-11)2-5-14(22)23-13/h2-5,8H,6-7H2,1H3,(H,19,20,21).
What are the key properties of 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one?
6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one has a molecular weight of 350.21 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-5-(2-chloroethyl)-6-methylpyrimidin-2-yl]amino]chromen-2-one is sourced from PubChem (CID 56663453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).