5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine

C21H21N5O2 — CID 161368124

IUPAC5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine
SMILESCc1ccc2c(c1)OCO2.Nc1ccc2ccccc2n1.Nc1ncccn1
InChIInChI=1S/C9H8N2.C8H8O2.C4H5N3/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-2-3-7-8(4-6)10-5-9-7;5-4-6-2-1-3-7-4/h1-6H,(H2,10,11);2-4H,5H2,1H3;1-3H,(H2,5,6,7)
InChIKeyVQCAJMFUDBSHPY-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.60
Rot. Bonds

About 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine

5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine (PubChem CID 161368124) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine.

Molecular Properties

Compound Name5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine
PubChem CID161368124
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine
SMILESCc1ccc2c(c1)OCO2.Nc1ccc2ccccc2n1.Nc1ncccn1
InChIInChI=1S/C9H8N2.C8H8O2.C4H5N3/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-2-3-7-8(4-6)10-5-9-7;5-4-6-2-1-3-7-4/h1-6H,(H2,10,11);2-4H,5H2,1H3;1-3H,(H2,5,6,7)
InChIKeyVQCAJMFUDBSHPY-UHFFFAOYSA-N
XLogP3.60
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
5-methyl-1,3-benzodioxole
CID 142082223
1,3-benzodioxole;quinoline
CID 67983716
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
quinolin-2-amine;zirconium
CID 175251209
CID 158897445
CID 158897445
N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 28774891
pyrimidin-2-amine;toluene
CID 157408891
quinolin-2-amine;sulfuric acid
CID 159149397
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
6-methylquinolin-2-amine;morpholine
CID 174712128
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine?
The IUPAC name of 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine (CID 161368124) is 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine.
What is the SMILES notation for 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine?
The canonical SMILES for 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine is Cc1ccc2c(c1)OCO2.Nc1ccc2ccccc2n1.Nc1ncccn1.
What is the InChIKey of 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine?
The InChIKey is VQCAJMFUDBSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C8H8O2.C4H5N3/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-6-2-3-7-8(4-6)10-5-9-7;5-4-6-2-1-3-7-4/h1-6H,(H2,10,11);2-4H,5H2,1H3;1-3H,(H2,5,6,7).
What are the key properties of 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine?
5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine has a molecular weight of 375.43 g/mol, XLogP of 3.60, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-benzodioxole;pyrimidin-2-amine;quinolin-2-amine is sourced from PubChem (CID 161368124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).