6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide

C18H17FN8O2 — CID 136631566

IUPAC6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide
SMILESNCc1c(N)ncnc1C(=O)NCc1cc(-c2nc3ccc(CF)cc3[nH]2)on1
InChIInChI=1S/C18H17FN8O2/c19-5-9-1-2-12-13(3-9)26-17(25-12)14-4-10(27-29-14)7-22-18(28)15-11(6-20)16(21)24-8-23-15/h1-4,8H,5-7,20H2,(H,22,28)(H,25,26)(H2,21,23,24)
InChIKeyGMNLIGQQBXURKB-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.45
Rot. Bonds6

About 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide

6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 136631566) has the molecular formula C18H17FN8O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide
PubChem CID136631566
Molecular FormulaC18H17FN8O2
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide
SMILESNCc1c(N)ncnc1C(=O)NCc1cc(-c2nc3ccc(CF)cc3[nH]2)on1
InChIInChI=1S/C18H17FN8O2/c19-5-9-1-2-12-13(3-9)26-17(25-12)14-4-10(27-29-14)7-22-18(28)15-11(6-20)16(21)24-8-23-15/h1-4,8H,5-7,20H2,(H,22,28)(H,25,26)(H2,21,23,24)
InChIKeyGMNLIGQQBXURKB-UHFFFAOYSA-N
XLogP1.45
TPSA161.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-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 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide (CID 136631566) is 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide is NCc1c(N)ncnc1C(=O)NCc1cc(-c2nc3ccc(CF)cc3[nH]2)on1.
What is the InChIKey of 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is GMNLIGQQBXURKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O2/c19-5-9-1-2-12-13(3-9)26-17(25-12)14-4-10(27-29-14)7-22-18(28)15-11(6-20)16(21)24-8-23-15/h1-4,8H,5-7,20H2,(H,22,28)(H,25,26)(H2,21,23,24).
What are the key properties of 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide?
6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(aminomethyl)-N-[[5-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 136631566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).