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

C18H13ClF3N7O2 — CID 137223646

IUPAC6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(N)c1Cl)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/C18H13ClF3N7O2/c1-7(26-17(30)14-13(19)15(23)25-6-24-14)12-5-11(29-31-12)16-27-9-3-2-8(18(20,21)22)4-10(9)28-16/h2-7H,1H3,(H,26,30)(H,27,28)(H2,23,24,25)
InChIKeyHRHWRPVIKWOPBJ-UHFFFAOYSA-N
MW451.80 g/mol
LogP3.75
Rot. Bonds4

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

6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide (PubChem CID 137223646) has the molecular formula C18H13ClF3N7O2 and a molecular weight of 451.80 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
PubChem CID137223646
Molecular FormulaC18H13ClF3N7O2
Molecular Weight451.80 g/mol
Exact Mass451.08
IUPAC Name6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(N)c1Cl)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/C18H13ClF3N7O2/c1-7(26-17(30)14-13(19)15(23)25-6-24-14)12-5-11(29-31-12)16-27-9-3-2-8(18(20,21)22)4-10(9)28-16/h2-7H,1H3,(H,26,30)(H,27,28)(H2,23,24,25)
InChIKeyHRHWRPVIKWOPBJ-UHFFFAOYSA-N
XLogP3.75
TPSA135.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-hydroxyethylamino)pyrimidine-4-carboxamide
CID 136502570
6-amino-5-chloro-N-[1-[3-[5-(1-methylcyclopropyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223610
6-amino-N-[(1R)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carboxamide
CID 136502592
5-chloro-N-[(1S)-1-[3-[6-(fluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
CID 136502578
6-amino-N-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]pyrimidine-4-carboxamide
CID 139564868
2-methyl-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-3-yl]ethyl]-1,3-dihydropyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 136502585
(2-methyl-1,3-dihydropyrazolo[3,4-d]pyrimidin-4-yl)-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methanol
CID 137223687
N-[1-[3-(2-tert-butyl-7H-purin-8-yl)-1,2-oxazol-5-yl]ethyl]-5-chloro-6-(pyridin-4-ylamino)pyrimidine-4-carboxamide
CID 137223651
4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol
CID 139564864
N-[(1S)-1-[3-[6-(1-fluoroethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]-6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxamide
CID 137249528
N-propan-2-yl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 4915116
7-oxo-N-[(1R)-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-yl]ethyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carboxamide
CID 143245819

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide (CID 137223646) is 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1ncnc(N)c1Cl)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.
What is the InChIKey of 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is HRHWRPVIKWOPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N7O2/c1-7(26-17(30)14-13(19)15(23)25-6-24-14)12-5-11(29-31-12)16-27-9-3-2-8(18(20,21)22)4-10(9)28-16/h2-7H,1H3,(H,26,30)(H,27,28)(H2,23,24,25).
What are the key properties of 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide?
6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 451.80 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 137223646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).