2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C22H22FN5O3 — CID 58448454

IUPAC2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESC#CCCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C22H22FN5O3/c1-4-5-8-31-19-13-25-17(12-26-19)18(29)10-14-6-7-16(23)15(9-14)22(2)11-20(30)28(3)21(24)27-22/h1,6-7,9,12-13H,5,8,10-11H2,2-3H3,(H2,24,27)
InChIKeyPFTQJNLHFILVOY-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.84
Rot. Bonds7

About 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448454) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID58448454
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESC#CCCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C22H22FN5O3/c1-4-5-8-31-19-13-25-17(12-26-19)18(29)10-14-6-7-16(23)15(9-14)22(2)11-20(30)28(3)21(24)27-22/h1,6-7,9,12-13H,5,8,10-11H2,2-3H3,(H2,24,27)
InChIKeyPFTQJNLHFILVOY-UHFFFAOYSA-N
XLogP1.84
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[2-fluoro-5-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449345
2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449034
2-amino-6-[2-fluoro-5-[2-oxo-2-(5-pent-2-ynoxypyrazin-2-yl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448672
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545
2-amino-6-[2-fluoro-5-[2-oxo-2-[5-(triazol-1-yl)pyrazin-2-yl]ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449195
2-amino-6-[2-fluoro-5-[2-oxo-2-[5-(1,2,4-triazol-1-yl)pyrazin-2-yl]ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449112
2-amino-6-[5-[2-(3-amino-5-ethoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448951
2-amino-6-[5-[2-(2-chloro-1,3-oxazol-4-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448709
2-amino-6-[5-[2-(2,4-dichlorophenyl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449211
2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 157095064
(6S)-2-amino-6-[2-fluoro-5-(4-methylphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 67966792
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448454) is 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is C#CCCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1.
What is the InChIKey of 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is PFTQJNLHFILVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-4-5-8-31-19-13-25-17(12-26-19)18(29)10-14-6-7-16(23)15(9-14)22(2)11-20(30)28(3)21(24)27-22/h1,6-7,9,12-13H,5,8,10-11H2,2-3H3,(H2,24,27).
What are the key properties of 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one?
2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 423.45 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[5-[2-(5-but-3-ynoxypyrazin-2-yl)-2-oxoethyl]-2-fluorophenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).