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

C18H19N5O2 — CID 131908551

IUPAC4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCNc1nc(-c2ccc3c(c2)OCO3)cc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C18H19N5O2/c1-10-17(11(2)23(4)22-10)14-8-13(20-18(19-3)21-14)12-5-6-15-16(7-12)25-9-24-15/h5-8H,9H2,1-4H3,(H,19,20,21)
InChIKeyIEAWXQFUQUXAQO-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.93
Rot. Bonds3

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

4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 131908551) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID131908551
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCNc1nc(-c2ccc3c(c2)OCO3)cc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C18H19N5O2/c1-10-17(11(2)23(4)22-10)14-8-13(20-18(19-3)21-14)12-5-6-15-16(7-12)25-9-24-15/h5-8H,9H2,1-4H3,(H,19,20,21)
InChIKeyIEAWXQFUQUXAQO-UHFFFAOYSA-N
XLogP2.93
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 131908551) is 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is CNc1nc(-c2ccc3c(c2)OCO3)cc(-c2c(C)nn(C)c2C)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is IEAWXQFUQUXAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-10-17(11(2)23(4)22-10)14-8-13(20-18(19-3)21-14)12-5-6-15-16(7-12)25-9-24-15/h5-8H,9H2,1-4H3,(H,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 337.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 131908551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).