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

C22H21FN4O4 — CID 70234338

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3ccc(F)c(C4(C)CC(=O)N(C)C(N)=N4)c3)cc2c1
InChIInChI=1S/C22H21FN4O4/c1-22(11-19(28)27(2)21(24)26-22)15-10-13(4-6-16(15)23)25-20(29)18-9-12-8-14(30-3)5-7-17(12)31-18/h4-10H,11H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyOUHWBLGGJIPMBF-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.22
Rot. Bonds4

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide (PubChem CID 70234338) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide
PubChem CID70234338
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3ccc(F)c(C4(C)CC(=O)N(C)C(N)=N4)c3)cc2c1
InChIInChI=1S/C22H21FN4O4/c1-22(11-19(28)27(2)21(24)26-22)15-10-13(4-6-16(15)23)25-20(29)18-9-12-8-14(30-3)5-7-17(12)31-18/h4-10H,11H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyOUHWBLGGJIPMBF-UHFFFAOYSA-N
XLogP3.22
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide (CID 70234338) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)Nc3ccc(F)c(C4(C)CC(=O)N(C)C(N)=N4)c3)cc2c1.
What is the InChIKey of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is OUHWBLGGJIPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-22(11-19(28)27(2)21(24)26-22)15-10-13(4-6-16(15)23)25-20(29)18-9-12-8-14(30-3)5-7-17(12)31-18/h4-10H,11H2,1-3H3,(H2,24,26)(H,25,29).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70234338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).