2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine

C17H20ClN5O — CID 56949460

IUPAC2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine
SMILESCCNc1nc(OCCCc2nc3ccccc3[nH]2)nc(Cl)c1C
InChIInChI=1S/C17H20ClN5O/c1-3-19-16-11(2)15(18)22-17(23-16)24-10-6-9-14-20-12-7-4-5-8-13(12)21-14/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,20,21)(H,19,22,23)
InChIKeyCVBQOAKOWDJVQL-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.76
Rot. Bonds7

About 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine

2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine (PubChem CID 56949460) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine
PubChem CID56949460
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine
SMILESCCNc1nc(OCCCc2nc3ccccc3[nH]2)nc(Cl)c1C
InChIInChI=1S/C17H20ClN5O/c1-3-19-16-11(2)15(18)22-17(23-16)24-10-6-9-14-20-12-7-4-5-8-13(12)21-14/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,20,21)(H,19,22,23)
InChIKeyCVBQOAKOWDJVQL-UHFFFAOYSA-N
XLogP3.76
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylmethyl)-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 63638962
2-docosyl-1H-benzimidazole
CID 141189761
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-[3-(4-chloronaphthalen-1-yl)oxypropyl]-1H-benzimidazole
CID 139950750
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
3-(1H-benzimidazol-2-yl)propyl-trihydroxysilane
CID 70659054
N-[2-(1H-benzimidazol-2-yl)ethyl]pentan-1-amine
CID 82336874
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpyrimidin-4-amine
CID 134713026
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
CID 66528638
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine (CID 56949460) is 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine is CCNc1nc(OCCCc2nc3ccccc3[nH]2)nc(Cl)c1C.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is CVBQOAKOWDJVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-3-19-16-11(2)15(18)22-17(23-16)24-10-6-9-14-20-12-7-4-5-8-13(12)21-14/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,20,21)(H,19,22,23).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine?
2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 345.83 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 56949460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).