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

C26H24N4O5 — CID 155677589

IUPAC3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c1
InChIInChI=1S/C26H24N4O5/c1-16(31)23-24(30-10-12-34-13-11-30)20-7-6-18(15-22(20)35-25(23)32)28-26-27-9-8-21(29-26)17-4-3-5-19(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyKBVZMRABFVBGQW-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.04
Rot. Bonds6

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

3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677589) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677589
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCOc1cccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c1
InChIInChI=1S/C26H24N4O5/c1-16(31)23-24(30-10-12-34-13-11-30)20-7-6-18(15-22(20)35-25(23)32)28-26-27-9-8-21(29-26)17-4-3-5-19(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29)
InChIKeyKBVZMRABFVBGQW-UHFFFAOYSA-N
XLogP4.04
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.04
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-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677589) is 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is COc1cccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c1.
What is the InChIKey of 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is KBVZMRABFVBGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-16(31)23-24(30-10-12-34-13-11-30)20-7-6-18(15-22(20)35-25(23)32)28-26-27-9-8-21(29-26)17-4-3-5-19(14-17)33-2/h3-9,14-15H,10-13H2,1-2H3,(H,27,28,29).
What are the key properties of 3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-acetyl-7-[[4-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 472.50 g/mol, XLogP of 4.04, 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-(3-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).