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

C21H18F3N5O3 — CID 117076897

IUPAC4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(OCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O.C2HF3O2/c1-12-3-2-4-14(9-12)25-11-18-22-16-6-5-13(10-17(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)
InChIKeyTVPCTNIDMBSDNS-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.12
Rot. Bonds4

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

4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076897) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117076897
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(OCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O.C2HF3O2/c1-12-3-2-4-14(9-12)25-11-18-22-16-6-5-13(10-17(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)
InChIKeyTVPCTNIDMBSDNS-UHFFFAOYSA-N
XLogP4.12
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid 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 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076897) is 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1cccc(OCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is TVPCTNIDMBSDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.C2HF3O2/c1-12-3-2-4-14(9-12)25-11-18-22-16-6-5-13(10-17(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-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 445.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylphenoxy)methyl]-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).