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

C24H24FN3O3 — CID 142471060

IUPAC4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CO)cc3)cc2)c1O
InChIInChI=1S/C24H24FN3O3/c25-11-12-26-14-21(22-23(30)24(31)28-16-27-22)13-19-7-3-17(4-8-19)1-2-18-5-9-20(15-29)10-6-18/h3-10,16,21,26,29-30H,11-15H2,(H,27,28,31)
InChIKeyAWQAYPBGELXPKO-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.25
Rot. Bonds8

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

4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 142471060) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID142471060
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CO)cc3)cc2)c1O
InChIInChI=1S/C24H24FN3O3/c25-11-12-26-14-21(22-23(30)24(31)28-16-27-22)13-19-7-3-17(4-8-19)1-2-18-5-9-20(15-29)10-6-18/h3-10,16,21,26,29-30H,11-15H2,(H,27,28,31)
InChIKeyAWQAYPBGELXPKO-UHFFFAOYSA-N
XLogP2.25
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one (CID 142471060) is 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)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-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(C(CNCCF)Cc2ccc(C#Cc3ccc(CO)cc3)cc2)c1O.
What is the InChIKey of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is AWQAYPBGELXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c25-11-12-26-14-21(22-23(30)24(31)28-16-27-22)13-19-7-3-17(4-8-19)1-2-18-5-9-20(15-29)10-6-18/h3-10,16,21,26,29-30H,11-15H2,(H,27,28,31).
What are the key properties of 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one?
4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 421.47 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoroethylamino)-3-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]propan-2-yl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 142471060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).