2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C19H14F3N5O3 — CID 129315728

IUPAC2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-c2ccnc(-c3nc4ccccc4[nH]3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13N5O.C2HF3O2/c1-23-12-8-11(9-18-10-12)13-6-7-19-16(20-13)17-21-14-4-2-3-5-15(14)22-17;3-2(4,5)1(6)7/h2-10H,1H3,(H,21,22);(H,6,7)
InChIKeyAFBMWSDOMPFWOA-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.72
Rot. Bonds3

About 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 129315728) has the molecular formula C19H14F3N5O3 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID129315728
Molecular FormulaC19H14F3N5O3
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-c2ccnc(-c3nc4ccccc4[nH]3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13N5O.C2HF3O2/c1-23-12-8-11(9-18-10-12)13-6-7-19-16(20-13)17-21-14-4-2-3-5-15(14)22-17;3-2(4,5)1(6)7/h2-10H,1H3,(H,21,22);(H,6,7)
InChIKeyAFBMWSDOMPFWOA-UHFFFAOYSA-N
XLogP3.72
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90027807
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4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 129315696
anisole;2,2,2-trifluoroacetic acid
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3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
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CID 69377270
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
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2-[3-(5-methoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
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N-[3-(1H-benzimidazol-2-yl)phenyl]-4-methoxybenzamide
CID 2810335
N-[[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-phenylmethanamine;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 129315728) is 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is COc1cncc(-c2ccnc(-c3nc4ccccc4[nH]3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is AFBMWSDOMPFWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O.C2HF3O2/c1-23-12-8-11(9-18-10-12)13-6-7-19-16(20-13)17-21-14-4-2-3-5-15(14)22-17;3-2(4,5)1(6)7/h2-10H,1H3,(H,21,22);(H,6,7).
What are the key properties of 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 417.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).