N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide

C21H23FN6O3 — CID 70234864

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide
SMILESC=CCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H23FN6O3/c1-4-5-8-31-17-12-24-16(11-25-17)19(30)26-13-6-7-15(22)14(9-13)21(2)10-18(29)28(3)20(23)27-21/h4,6-7,9,11-12H,1,5,8,10H2,2-3H3,(H2,23,27)(H,26,30)
InChIKeyQKHUKXPPEPQRCN-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.21
Rot. Bonds7

About N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide (PubChem CID 70234864) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide
PubChem CID70234864
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide
SMILESC=CCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H23FN6O3/c1-4-5-8-31-17-12-24-16(11-25-17)19(30)26-13-6-7-15(22)14(9-13)21(2)10-18(29)28(3)20(23)27-21/h4,6-7,9,11-12H,1,5,8,10H2,2-3H3,(H2,23,27)(H,26,30)
InChIKeyQKHUKXPPEPQRCN-UHFFFAOYSA-N
XLogP2.21
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide (CID 70234864) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide is C=CCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1.
What is the InChIKey of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide?
The InChIKey is QKHUKXPPEPQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-4-5-8-31-17-12-24-16(11-25-17)19(30)26-13-6-7-15(22)14(9-13)21(2)10-18(29)28(3)20(23)27-21/h4,6-7,9,11-12H,1,5,8,10H2,2-3H3,(H2,23,27)(H,26,30).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-but-3-enoxypyrazine-2-carboxamide is sourced from PubChem (CID 70234864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).