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

C19H21FN6O3 — CID 70234559

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
SMILESCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C19H21FN6O3/c1-4-29-15-10-22-14(9-23-15)17(28)24-11-5-6-13(20)12(7-11)19(2)8-16(27)26(3)18(21)25-19/h5-7,9-10H,4,8H2,1-3H3,(H2,21,25)(H,24,28)
InChIKeyUKSYJPLZYQZSOH-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.66
Rot. Bonds5

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide (PubChem CID 70234559) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
PubChem CID70234559
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
SMILESCCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C19H21FN6O3/c1-4-29-15-10-22-14(9-23-15)17(28)24-11-5-6-13(20)12(7-11)19(2)8-16(27)26(3)18(21)25-19/h5-7,9-10H,4,8H2,1-3H3,(H2,21,25)(H,24,28)
InChIKeyUKSYJPLZYQZSOH-UHFFFAOYSA-N
XLogP1.66
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ethoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide (CID 70234559) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide is CCOc1cnc(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-ethoxypyrazine-2-carboxamide?
The InChIKey is UKSYJPLZYQZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3/c1-4-29-15-10-22-14(9-23-15)17(28)24-11-5-6-13(20)12(7-11)19(2)8-16(27)26(3)18(21)25-19/h5-7,9-10H,4,8H2,1-3H3,(H2,21,25)(H,24,28).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 1.66, 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)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide is sourced from PubChem (CID 70234559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).