3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

C26H23FN4O5 — CID 155677577

IUPAC3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1ccc(F)cc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C26H23FN4O5/c1-15(32)23-24(31-9-11-35-12-10-31)18-5-4-17(14-22(18)36-25(23)33)29-26-28-8-7-20(30-26)19-13-16(27)3-6-21(19)34-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyJAGSBTCNHPBZIM-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.18
Rot. Bonds6

About 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one

3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677577) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677577
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1ccc(F)cc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1
InChIInChI=1S/C26H23FN4O5/c1-15(32)23-24(31-9-11-35-12-10-31)18-5-4-17(14-22(18)36-25(23)33)29-26-28-8-7-20(30-26)19-13-16(27)3-6-21(19)34-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyJAGSBTCNHPBZIM-UHFFFAOYSA-N
XLogP4.18
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677577) is 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is COc1ccc(F)cc1-c1ccnc(Nc2ccc3c(N4CCOCC4)c(C(C)=O)c(=O)oc3c2)n1.
What is the InChIKey of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is JAGSBTCNHPBZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-15(32)23-24(31-9-11-35-12-10-31)18-5-4-17(14-22(18)36-25(23)33)29-26-28-8-7-20(30-26)19-13-16(27)3-6-21(19)34-2/h3-8,13-14H,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 490.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).