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

C21H25FN6O3 — CID 70232482

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide
SMILESCC(C)COc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H25FN6O3/c1-12(2)11-31-17-10-24-16(9-25-17)19(30)26-13-5-6-15(22)14(7-13)21(3)8-18(29)28(4)20(23)27-21/h5-7,9-10,12H,8,11H2,1-4H3,(H2,23,27)(H,26,30)
InChIKeyCZEYBTHXRMZZNQ-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.29
Rot. Bonds6

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide (PubChem CID 70232482) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide
PubChem CID70232482
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide
SMILESCC(C)COc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
InChIInChI=1S/C21H25FN6O3/c1-12(2)11-31-17-10-24-16(9-25-17)19(30)26-13-5-6-15(22)14(7-13)21(3)8-18(29)28(4)20(23)27-21/h5-7,9-10,12H,8,11H2,1-4H3,(H2,23,27)(H,26,30)
InChIKeyCZEYBTHXRMZZNQ-UHFFFAOYSA-N
XLogP2.29
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.29
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-(2-methylpropoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide (CID 70232482) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)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-methylpropoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide is CC(C)COc1cnc(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-methylpropoxy)pyrazine-2-carboxamide?
The InChIKey is CZEYBTHXRMZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-12(2)11-31-17-10-24-16(9-25-17)19(30)26-13-5-6-15(22)14(7-13)21(3)8-18(29)28(4)20(23)27-21/h5-7,9-10,12H,8,11H2,1-4H3,(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-(2-methylpropoxy)pyrazine-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-(2-methylpropoxy)pyrazine-2-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 2.29, 6 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-(2-methylpropoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 70232482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).