3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one

C23H19N3O4 — CID 155677583

IUPAC3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one
SMILESCOc1ccccc1-c1cc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)ncn1
InChIInChI=1S/C23H19N3O4/c1-13-16-9-8-15(10-20(16)30-23(28)22(13)14(2)27)26-21-11-18(24-12-25-21)17-6-4-5-7-19(17)29-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyBPVRBKCKGLCMHX-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.51
Rot. Bonds5

About 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one

3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one (PubChem CID 155677583) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one
PubChem CID155677583
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one
SMILESCOc1ccccc1-c1cc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)ncn1
InChIInChI=1S/C23H19N3O4/c1-13-16-9-8-15(10-20(16)30-23(28)22(13)14(2)27)26-21-11-18(24-12-25-21)17-6-4-5-7-19(17)29-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyBPVRBKCKGLCMHX-UHFFFAOYSA-N
XLogP4.51
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one (CID 155677583) is 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one is COc1ccccc1-c1cc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)ncn1.
What is the InChIKey of 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one?
The InChIKey is BPVRBKCKGLCMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-13-16-9-8-15(10-20(16)30-23(28)22(13)14(2)27)26-21-11-18(24-12-25-21)17-6-4-5-7-19(17)29-3/h4-12H,1-3H3,(H,24,25,26).
What are the key properties of 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one?
3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one has a molecular weight of 401.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-4-methylchromen-2-one is sourced from PubChem (CID 155677583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).