4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C21H18F3N5O4 — CID 117076942

IUPAC4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O2.C2HF3O2/c1-25-13-3-2-4-14(10-13)26-11-18-22-16-6-5-12(9-17(16)23-18)15-7-8-21-19(20)24-15;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H,22,23)(H2,20,21,24);(H,6,7)
InChIKeyXRUBMWPCYONQND-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.82
Rot. Bonds5

About 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076942) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076942
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O2.C2HF3O2/c1-25-13-3-2-4-14(10-13)26-11-18-22-16-6-5-12(9-17(16)23-18)15-7-8-21-19(20)24-15;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H,22,23)(H2,20,21,24);(H,6,7)
InChIKeyXRUBMWPCYONQND-UHFFFAOYSA-N
XLogP3.82
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076942) is 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cccc(OCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XRUBMWPCYONQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.C2HF3O2/c1-25-13-3-2-4-14(10-13)26-11-18-22-16-6-5-12(9-17(16)23-18)15-7-8-21-19(20)24-15;3-2(4,5)1(6)7/h2-10H,11H2,1H3,(H,22,23)(H2,20,21,24);(H,6,7).
What are the key properties of 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 461.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methoxyphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).