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

C26H26N4O4 — CID 155677558

IUPAC3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O
InChIInChI=1S/C26H26N4O4/c1-3-18-24(30-12-14-33-15-13-30)20-9-8-17(16-23(20)34-25(18)31)28-26-27-11-10-21(29-26)19-6-4-5-7-22(19)32-2/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29)
InChIKeyOEYCBKIODFYBLX-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.40
Rot. Bonds6

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

3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (PubChem CID 155677558) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.

Molecular Properties

Compound Name3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
PubChem CID155677558
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one
SMILESCCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O
InChIInChI=1S/C26H26N4O4/c1-3-18-24(30-12-14-33-15-13-30)20-9-8-17(16-23(20)34-25(18)31)28-26-27-11-10-21(29-26)19-6-4-5-7-22(19)32-2/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29)
InChIKeyOEYCBKIODFYBLX-UHFFFAOYSA-N
XLogP4.40
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 155677550
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CID 155677564

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The IUPAC name of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one (CID 155677558) is 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one.
What is the SMILES notation for 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The canonical SMILES for 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is CCc1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4OC)n3)cc2oc1=O.
What is the InChIKey of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
The InChIKey is OEYCBKIODFYBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-3-18-24(30-12-14-33-15-13-30)20-9-8-17(16-23(20)34-25(18)31)28-26-27-11-10-21(29-26)19-6-4-5-7-22(19)32-2/h4-11,16H,3,12-15H2,1-2H3,(H,27,28,29).
What are the key properties of 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one?
3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one has a molecular weight of 458.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-4-morpholin-4-ylchromen-2-one is sourced from PubChem (CID 155677558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).