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

C21H22N6O3 — CID 46191780

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H22N6O3/c1-4-5-9-30-17-13-23-16(12-24-17)19(29)25-15-8-6-7-14(10-15)21(2)11-18(28)27(3)20(22)26-21/h6-8,10,12-13H,9,11H2,1-3H3,(H2,22,26)(H,25,29)
InChIKeyRAZCVUGUPNQOCM-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.52
Rot. Bonds5

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 46191780) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide
PubChem CID46191780
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H22N6O3/c1-4-5-9-30-17-13-23-16(12-24-17)19(29)25-15-8-6-7-14(10-15)21(2)11-18(28)27(3)20(22)26-21/h6-8,10,12-13H,9,11H2,1-3H3,(H2,22,26)(H,25,29)
InChIKeyRAZCVUGUPNQOCM-UHFFFAOYSA-N
XLogP1.52
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide (CID 46191780) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2cccc(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)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The InChIKey is RAZCVUGUPNQOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-4-5-9-30-17-13-23-16(12-24-17)19(29)25-15-8-6-7-14(10-15)21(2)11-18(28)27(3)20(22)26-21/h6-8,10,12-13H,9,11H2,1-3H3,(H2,22,26)(H,25,29).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 1.52, 5 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)phenyl]-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 46191780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).