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

C22H21FN4O4 — CID 70232160

IUPACN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(O)cc12
InChIInChI=1S/C22H21FN4O4/c1-11-14-9-13(28)5-7-17(14)31-19(11)20(30)25-12-4-6-16(23)15(8-12)22(2)10-18(29)27(3)21(24)26-22/h4-9,28H,10H2,1-3H3,(H2,24,26)(H,25,30)
InChIKeyVSHPPDDUKPEFPK-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.23
Rot. Bonds3

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

N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 70232160) 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-hydroxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID70232160
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-hydroxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(O)cc12
InChIInChI=1S/C22H21FN4O4/c1-11-14-9-13(28)5-7-17(14)31-19(11)20(30)25-12-4-6-16(23)15(8-12)22(2)10-18(29)27(3)21(24)26-22/h4-9,28H,10H2,1-3H3,(H2,24,26)(H,25,30)
InChIKeyVSHPPDDUKPEFPK-UHFFFAOYSA-N
XLogP3.23
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethoxy-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 2441245
5-ethoxy-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1-benzofuran-2-carboxamide
CID 24980019
N-[2-(4-acetamidoanilino)-2-oxoethyl]-5-ethoxy-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 25102440
5-methoxy-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 7922296
N-ethyl-5-methoxy-3-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1-benzofuran-2-carboxamide
CID 24982486
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-5-ethoxy-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 24981274
5-hydroxy-N-phenyl-1-benzofuran-2-carboxamide
CID 164615005
2-Butylamino-3-(4-fluorophenyl) benzofuro[3,2-d]pyrimidin-4(3h)-one
CID 45104395
5-methoxy-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135550134
2-[4-(5-ethoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17497264
2-[4-(5-ethoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 17503504
3-(4-Fluorophenyl)-2-(propylamino)-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 45104394

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-hydroxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide (CID 70232160) is N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-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-hydroxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(O)cc12.
What is the InChIKey of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is VSHPPDDUKPEFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-11-14-9-13(28)5-7-17(14)31-19(11)20(30)25-12-4-6-16(23)15(8-12)22(2)10-18(29)27(3)21(24)26-22/h4-9,28H,10H2,1-3H3,(H2,24,26)(H,25,30).
What are the key properties of N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide?
N-[3-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-fluorophenyl]-5-hydroxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 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-hydroxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70232160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).