4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

C28H31FN4O3S — CID 142470930

IUPAC4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CN4CCS(=O)CC4)cc3)cc2)c1O
InChIInChI=1S/C28H31FN4O3S/c29-11-12-30-18-25(26-27(34)28(35)32-20-31-26)17-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)19-33-13-15-37(36)16-14-33/h3-10,20,25,30,34H,11-19H2,(H,31,32,35)
InChIKeyKMVHPZVMPJGQSX-UHFFFAOYSA-N
MW522.65 g/mol
LogP2.33
Rot. Bonds9

About 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one

4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 142470930) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID142470930
Molecular FormulaC28H31FN4O3S
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CN4CCS(=O)CC4)cc3)cc2)c1O
InChIInChI=1S/C28H31FN4O3S/c29-11-12-30-18-25(26-27(34)28(35)32-20-31-26)17-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)19-33-13-15-37(36)16-14-33/h3-10,20,25,30,34H,11-19H2,(H,31,32,35)
InChIKeyKMVHPZVMPJGQSX-UHFFFAOYSA-N
XLogP2.33
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 142470930) is 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CN4CCS(=O)CC4)cc3)cc2)c1O.
What is the InChIKey of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is KMVHPZVMPJGQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c29-11-12-30-18-25(26-27(34)28(35)32-20-31-26)17-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)19-33-13-15-37(36)16-14-33/h3-10,20,25,30,34H,11-19H2,(H,31,32,35).
What are the key properties of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 522.65 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 142470930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).