5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide

C22H21FN6O — CID 10024175

IUPAC5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide
SMILESCC(C)N(C)c1nc2ccc(NC(=O)c3ncc(-c4ccc(F)cc4)cn3)cc2[nH]1
InChIInChI=1S/C22H21FN6O/c1-13(2)29(3)22-27-18-9-8-17(10-19(18)28-22)26-21(30)20-24-11-15(12-25-20)14-4-6-16(23)7-5-14/h4-13H,1-3H3,(H,26,30)(H,27,28)
InChIKeyBCYYZFMAUJWAMF-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.26
Rot. Bonds5

About 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide

5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide (PubChem CID 10024175) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide
PubChem CID10024175
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide
SMILESCC(C)N(C)c1nc2ccc(NC(=O)c3ncc(-c4ccc(F)cc4)cn3)cc2[nH]1
InChIInChI=1S/C22H21FN6O/c1-13(2)29(3)22-27-18-9-8-17(10-19(18)28-22)26-21(30)20-24-11-15(12-25-20)14-4-6-16(23)7-5-14/h4-13H,1-3H3,(H,26,30)(H,27,28)
InChIKeyBCYYZFMAUJWAMF-UHFFFAOYSA-N
XLogP4.26
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide (CID 10024175) is 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide is CC(C)N(C)c1nc2ccc(NC(=O)c3ncc(-c4ccc(F)cc4)cn3)cc2[nH]1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide?
The InChIKey is BCYYZFMAUJWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13(2)29(3)22-27-18-9-8-17(10-19(18)28-22)26-21(30)20-24-11-15(12-25-20)14-4-6-16(23)7-5-14/h4-13H,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 10024175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).