6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one

C26H25N5O2 — CID 170646476

IUPAC6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3[nH]2)c(O)c(=O)n1C)C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C26H25N5O2/c1-30(22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)26-29-21(23(32)25(33)31(26)2)24-27-19-15-9-10-16-20(19)28-24/h3,5-7,9-16,22,32H,4,8H2,1-2H3,(H,27,28)
InChIKeyHGEQEIOXCIMODC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.48
Rot. Bonds5

About 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one

6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one (PubChem CID 170646476) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
PubChem CID170646476
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3[nH]2)c(O)c(=O)n1C)C(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C26H25N5O2/c1-30(22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)26-29-21(23(32)25(33)31(26)2)24-27-19-15-9-10-16-20(19)28-24/h3,5-7,9-16,22,32H,4,8H2,1-2H3,(H,27,28)
InChIKeyHGEQEIOXCIMODC-UHFFFAOYSA-N
XLogP4.48
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[4-(1,3-benzoxazol-2-yl)-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzoic acid
CID 170646888
6-(1,3-benzoxazol-2-yl)-2-[[(R)-(3-cyclopropylphenyl)-phenylmethyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one
CID 170646712
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]amino]pyrimidin-4-one
CID 170646529
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[(4-methylcyclohexa-1,5-dien-1-yl)-(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pyrimidin-4-one
CID 170646787
(2S)-2-cyclohexa-1,5-dien-1-yl-1-phenylpropan-1-ol
CID 165151813
4-[[[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-phenylmethyl]benzamide;ethane
CID 170646485
2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3H-quinazolin-4-one
CID 135421568
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one
CID 135440568
(2S)-2-[3-(1H-benzimidazol-2-yl)anilino]-N,N-dimethyl-2-phenylacetamide
CID 40790879

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one (CID 170646476) is 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one is CN(c1nc(-c2nc3ccccc3[nH]2)c(O)c(=O)n1C)C(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
The InChIKey is HGEQEIOXCIMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-30(22(17-11-5-3-6-12-17)18-13-7-4-8-14-18)26-29-21(23(32)25(33)31(26)2)24-27-19-15-9-10-16-20(19)28-24/h3,5-7,9-16,22,32H,4,8H2,1-2H3,(H,27,28).
What are the key properties of 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one?
6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one has a molecular weight of 439.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-2-[[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-methylamino]-5-hydroxy-3-methylpyrimidin-4-one is sourced from PubChem (CID 170646476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).