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

C20H24FN7O3 — CID 70234629

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide
SMILESCNCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C20H24FN7O3/c1-20(9-17(29)28(3)19(22)27-20)13-8-12(4-5-14(13)21)26-18(30)15-10-25-16(11-24-15)31-7-6-23-2/h4-5,8,10-11,23H,6-7,9H2,1-3H3,(H2,22,27)(H,26,30)
InChIKeyZHZFQLXZJJYSEB-UHFFFAOYSA-N
MW429.46 g/mol
LogP0.86
Rot. Bonds7

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide (PubChem CID 70234629) has the molecular formula C20H24FN7O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide
PubChem CID70234629
Molecular FormulaC20H24FN7O3
Molecular Weight429.46 g/mol
Exact Mass429.19
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide
SMILESCNCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C20H24FN7O3/c1-20(9-17(29)28(3)19(22)27-20)13-8-12(4-5-14(13)21)26-18(30)15-10-25-16(11-24-15)31-7-6-23-2/h4-5,8,10-11,23H,6-7,9H2,1-3H3,(H2,22,27)(H,26,30)
InChIKeyZHZFQLXZJJYSEB-UHFFFAOYSA-N
XLogP0.86
TPSA134.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(methylamino)ethoxy]pyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide (CID 70234629) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide is CNCCOc1cnc(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-[2-(methylamino)ethoxy]pyrazine-2-carboxamide?
The InChIKey is ZHZFQLXZJJYSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O3/c1-20(9-17(29)28(3)19(22)27-20)13-8-12(4-5-14(13)21)26-18(30)15-10-25-16(11-24-15)31-7-6-23-2/h4-5,8,10-11,23H,6-7,9H2,1-3H3,(H2,22,27)(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-[2-(methylamino)ethoxy]pyrazine-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-[2-(methylamino)ethoxy]pyrazine-2-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-(methylamino)ethoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 70234629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).