2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide

C22H21FN4O2 — CID 134807494

IUPAC2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)COCc2cnc(Nc3ccccc3)nc21
InChIInChI=1S/C22H21FN4O2/c1-22(20(28)24-11-15-6-5-7-17(23)10-15)14-29-13-16-12-25-21(27-19(16)22)26-18-8-3-2-4-9-18/h2-10,12H,11,13-14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyRKLWYVKJHAFFDF-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.46
Rot. Bonds5

About 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide

2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide (PubChem CID 134807494) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide
PubChem CID134807494
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)COCc2cnc(Nc3ccccc3)nc21
InChIInChI=1S/C22H21FN4O2/c1-22(20(28)24-11-15-6-5-7-17(23)10-15)14-29-13-16-12-25-21(27-19(16)22)26-18-8-3-2-4-9-18/h2-10,12H,11,13-14H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyRKLWYVKJHAFFDF-UHFFFAOYSA-N
XLogP3.46
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
The IUPAC name of 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide (CID 134807494) is 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide.
What is the SMILES notation for 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
The canonical SMILES for 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide is CC1(C(=O)NCc2cccc(F)c2)COCc2cnc(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
The InChIKey is RKLWYVKJHAFFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-22(20(28)24-11-15-6-5-7-17(23)10-15)14-29-13-16-12-25-21(27-19(16)22)26-18-8-3-2-4-9-18/h2-10,12H,11,13-14H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide?
2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(3-fluorophenyl)methyl]-8-methyl-5,7-dihydropyrano[4,3-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 134807494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).