3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one

C32H28N4O5 — CID 175084274

IUPAC3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
SMILESCC(=O)c1c(C2CNCCO2)c2ccc(Nc3nccc(-c4ccccc4OCc4ccccc4)n3)cc2oc1=O
InChIInChI=1S/C32H28N4O5/c1-20(37)29-30(28-18-33-15-16-39-28)24-12-11-22(17-27(24)41-31(29)38)35-32-34-14-13-25(36-32)23-9-5-6-10-26(23)40-19-21-7-3-2-4-8-21/h2-14,17,28,33H,15-16,18-19H2,1H3,(H,34,35,36)
InChIKeyLOOKKMUVUMPCSJ-UHFFFAOYSA-N
MW548.60 g/mol
LogP5.44
Rot. Bonds8

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

3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one (PubChem CID 175084274) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one.

Molecular Properties

Compound Name3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
PubChem CID175084274
Molecular FormulaC32H28N4O5
Molecular Weight548.60 g/mol
Exact Mass548.21
IUPAC Name3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one
SMILESCC(=O)c1c(C2CNCCO2)c2ccc(Nc3nccc(-c4ccccc4OCc4ccccc4)n3)cc2oc1=O
InChIInChI=1S/C32H28N4O5/c1-20(37)29-30(28-18-33-15-16-39-28)24-12-11-22(17-27(24)41-31(29)38)35-32-34-14-13-25(36-32)23-9-5-6-10-26(23)40-19-21-7-3-2-4-8-21/h2-14,17,28,33H,15-16,18-19H2,1H3,(H,34,35,36)
InChIKeyLOOKKMUVUMPCSJ-UHFFFAOYSA-N
XLogP5.44
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
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-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?
The IUPAC name of 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one (CID 175084274) is 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one.
What is the SMILES notation for 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?
The canonical SMILES for 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one is CC(=O)c1c(C2CNCCO2)c2ccc(Nc3nccc(-c4ccccc4OCc4ccccc4)n3)cc2oc1=O.
What is the InChIKey of 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?
The InChIKey is LOOKKMUVUMPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O5/c1-20(37)29-30(28-18-33-15-16-39-28)24-12-11-22(17-27(24)41-31(29)38)35-32-34-14-13-25(36-32)23-9-5-6-10-26(23)40-19-21-7-3-2-4-8-21/h2-14,17,28,33H,15-16,18-19H2,1H3,(H,34,35,36).
What are the key properties of 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one?
3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one has a molecular weight of 548.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-morpholin-2-yl-7-[[4-(2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]chromen-2-one is sourced from PubChem (CID 175084274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).