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

C18H14F3N7O2 — CID 139564868

IUPAC6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N)ncn1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)on1
InChIInChI=1S/C18H14F3N7O2/c1-8(25-17(29)13-6-15(22)24-7-23-13)11-5-14(30-28-11)16-26-10-3-2-9(18(19,20)21)4-12(10)27-16/h2-8H,1H3,(H,25,29)(H,26,27)(H2,22,23,24)
InChIKeyWDNVEZPEHOBVCD-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.10
Rot. Bonds4

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

6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 139564868) has the molecular formula C18H14F3N7O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide
PubChem CID139564868
Molecular FormulaC18H14F3N7O2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC Name6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(N)ncn1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)on1
InChIInChI=1S/C18H14F3N7O2/c1-8(25-17(29)13-6-15(22)24-7-23-13)11-5-14(30-28-11)16-26-10-3-2-9(18(19,20)21)4-12(10)27-16/h2-8H,1H3,(H,25,29)(H,26,27)(H2,22,23,24)
InChIKeyWDNVEZPEHOBVCD-UHFFFAOYSA-N
XLogP3.10
TPSA135.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide (CID 139564868) is 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(N)ncn1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)on1.
What is the InChIKey of 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is WDNVEZPEHOBVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O2/c1-8(25-17(29)13-6-15(22)24-7-23-13)11-5-14(30-28-11)16-26-10-3-2-9(18(19,20)21)4-12(10)27-16/h2-8H,1H3,(H,25,29)(H,26,27)(H2,22,23,24).
What are the key properties of 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide?
6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 139564868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).