1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol

C21H25FN6O4S — CID 70561527

About 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol

1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol (PubChem CID 70561527) has the molecular formula C21H25FN6O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol.

Molecular Properties

• Compound Name: 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol
• PubChem CID: 70561527
• Molecular Formula: C21H25FN6O4S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.16
• IUPAC Name: 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol
• SMILES: CC(O)N(c1nc(N2CCS(=O)CC2)c2ncnc(OCc3cccc(F)c3)c2n1)C(C)O
• InChI: InChI=1S/C21H25FN6O4S/c1-13(29)28(14(2)30)21-25-18-17(19(26-21)27-6-8-33(31)9-7-27)23-12-24-20(18)32-11-15-4-3-5-16(22)10-15/h3-5,10,12-14,29-30H,6-9,11H2,1-2H3
• InChIKey: DPZNLIIXPQZSAG-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 124.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol?

The IUPAC name of 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol (CID 70561527) is 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol.

What is the SMILES notation for 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol?

The canonical SMILES for 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol is CC(O)N(c1nc(N2CCS(=O)CC2)c2ncnc(OCc3cccc(F)c3)c2n1)C(C)O.

What is the InChIKey of 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol?

The InChIKey is DPZNLIIXPQZSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S/c1-13(29)28(14(2)30)21-25-18-17(19(26-21)27-6-8-33(31)9-7-27)23-12-24-20(18)32-11-15-4-3-5-16(22)10-15/h3-5,10,12-14,29-30H,6-9,11H2,1-2H3.

What are the key properties of 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol?

1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol has a molecular weight of 476.53 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[(3-fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 70561527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).