3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one

C32H26F2N4O5 — CID 175091106

About 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one

3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one (PubChem CID 175091106) has the molecular formula C32H26F2N4O5 and a molecular weight of 584.58 g/mol. Its IUPAC name is 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one.

Molecular Properties

• Compound Name: 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one
• PubChem CID: 175091106
• Molecular Formula: C32H26F2N4O5
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.19
• IUPAC Name: 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one
• SMILES: CC(=O)c1c(C2CNCCO2)c2ccc(Nc3nccc(-c4ccccc4OCc4ccc(F)cc4F)n3)cc2oc1=O
• InChI: InChI=1S/C32H26F2N4O5/c1-18(39)29-30(28-16-35-12-13-41-28)23-9-8-21(15-27(23)43-31(29)40)37-32-36-11-10-25(38-32)22-4-2-3-5-26(22)42-17-19-6-7-20(33)14-24(19)34/h2-11,14-15,28,35H,12-13,16-17H2,1H3,(H,36,37,38)
• InChIKey: GNJMYFGQSKIKLB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one?

The IUPAC name of 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one (CID 175091106) is 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one.

What is the SMILES notation for 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one?

The canonical SMILES for 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one is CC(=O)c1c(C2CNCCO2)c2ccc(Nc3nccc(-c4ccccc4OCc4ccc(F)cc4F)n3)cc2oc1=O.

What is the InChIKey of 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one?

The InChIKey is GNJMYFGQSKIKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O5/c1-18(39)29-30(28-16-35-12-13-41-28)23-9-8-21(15-27(23)43-31(29)40)37-32-36-11-10-25(38-32)22-4-2-3-5-26(22)42-17-19-6-7-20(33)14-24(19)34/h2-11,14-15,28,35H,12-13,16-17H2,1H3,(H,36,37,38).

What are the key properties of 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one?

3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one has a molecular weight of 584.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[[4-[2-[(2,4-difluorophenyl)methoxy]phenyl]pyrimidin-2-yl]amino]-4-morpholin-2-ylchromen-2-one is sourced from PubChem (CID 175091106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).