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

C23H19N3O4 — CID 155677652

IUPAC3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one
SMILESCOc1ccccc1-c1ccnc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C23H19N3O4/c1-13-16-9-8-15(12-20(16)30-22(28)21(13)14(2)27)25-23-24-11-10-18(26-23)17-6-4-5-7-19(17)29-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyIVEUUAYDXCENND-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.51
Rot. Bonds5

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

3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one (PubChem CID 155677652) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one
PubChem CID155677652
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one
SMILESCOc1ccccc1-c1ccnc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C23H19N3O4/c1-13-16-9-8-15(12-20(16)30-22(28)21(13)14(2)27)25-23-24-11-10-18(26-23)17-6-4-5-7-19(17)29-3/h4-12H,1-3H3,(H,24,25,26)
InChIKeyIVEUUAYDXCENND-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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Related Compounds

4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
7-[[5-Fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-yl-3-propanoylchromen-2-one
CID 162666482
2-(3-Methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
CID 15956122
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
13,19-Dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene
CID 73321229
(2R)-2-amino-N-(3-methoxy-4-pyrimidin-4-ylphenyl)-4-methylpentanamide
CID 117813723
3-Acetyl-4-methyl-7-[(4-pyridin-3-ylpyrimidin-2-yl)amino]chromen-2-one
CID 155677550
3-Ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677558
3-Acetyl-4-morpholin-4-yl-7-[(4-phenylpyrimidin-2-yl)amino]chromen-2-one
CID 155677564
3-Acetyl-7-[[4-(2-ethylphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677569
3-Acetyl-7-[[4-(2-fluoro-6-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677575
3-Acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
CID 155677577

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one (CID 155677652) is 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one is COc1ccccc1-c1ccnc(Nc2ccc3c(C)c(C(C)=O)c(=O)oc3c2)n1.
What is the InChIKey of 3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one?
The InChIKey is IVEUUAYDXCENND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-13-16-9-8-15(12-20(16)30-22(28)21(13)14(2)27)25-23-24-11-10-18(26-23)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-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one?
3-acetyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-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-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylchromen-2-one is sourced from PubChem (CID 155677652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).