4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

C20H23N5O3 — CID 131907140

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOCCNc1nc(-c2ccc3c(c2)OCO3)cc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C20H23N5O3/c1-12-19(13(2)25(3)24-12)16-10-15(22-20(23-16)21-7-8-26-4)14-5-6-17-18(9-14)28-11-27-17/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22,23)
InChIKeyAVQCYFJXLQTITI-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.95
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 131907140) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID131907140
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCOCCNc1nc(-c2ccc3c(c2)OCO3)cc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C20H23N5O3/c1-12-19(13(2)25(3)24-12)16-10-15(22-20(23-16)21-7-8-26-4)14-5-6-17-18(9-14)28-11-27-17/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22,23)
InChIKeyAVQCYFJXLQTITI-UHFFFAOYSA-N
XLogP2.95
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 131907140) is 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is COCCNc1nc(-c2ccc3c(c2)OCO3)cc(-c2c(C)nn(C)c2C)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is AVQCYFJXLQTITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-19(13(2)25(3)24-12)16-10-15(22-20(23-16)21-7-8-26-4)14-5-6-17-18(9-14)28-11-27-17/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,22,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 381.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 131907140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).