2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine

C14H10N4O2 — CID 3234102

IUPAC2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine
SMILESc1cn(-c2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIInChI=1S/C14H10N4O2/c1-2-11-12(20-9-19-11)7-10(1)14-16-4-3-13(17-14)18-6-5-15-8-18/h1-8H,9H2
InChIKeyPAGHDYFEFCGWHW-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.06
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine

2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine (PubChem CID 3234102) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine
PubChem CID3234102
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine
SMILESc1cn(-c2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIInChI=1S/C14H10N4O2/c1-2-11-12(20-9-19-11)7-10(1)14-16-4-3-13(17-14)18-6-5-15-8-18/h1-8H,9H2
InChIKeyPAGHDYFEFCGWHW-UHFFFAOYSA-N
XLogP2.06
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]piperidin-3-ol
CID 77088330
2-(1,3-benzodioxol-5-yl)-6-imidazol-1-ylquinoline;methane
CID 157257379
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111845416
4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine
CID 82307863
6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride
CID 67620047
6-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine;hydrochloride
CID 67619675
N-[1-(1,3-benzodioxol-5-yl)ethyl]-6-imidazol-1-ylpyridine-3-carboxamide
CID 134002047
N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine
CID 54283001
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56868695
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-pyridin-3-ylpyrimidin-4-amine
CID 57121492

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine (CID 3234102) is 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine is c1cn(-c2ccnc(-c3ccc4c(c3)OCO4)n2)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine?
The InChIKey is PAGHDYFEFCGWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-2-11-12(20-9-19-11)7-10(1)14-16-4-3-13(17-14)18-6-5-15-8-18/h1-8H,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine?
2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine has a molecular weight of 266.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-imidazol-1-ylpyrimidine is sourced from PubChem (CID 3234102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).