ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate

C20H21N5O4 — CID 662273

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N5O4/c1-4-27-19(26)15-10-22-20(25-13(3)7-12(2)24-25)23-18(15)21-9-14-5-6-16-17(8-14)29-11-28-16/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,23)
InChIKeyJFVJOKJRSFPXKS-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.80
Rot. Bonds6

About ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate

ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 662273) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
PubChem CID662273
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N5O4/c1-4-27-19(26)15-10-22-20(25-13(3)7-12(2)24-25)23-18(15)21-9-14-5-6-16-17(8-14)29-11-28-16/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,23)
InChIKeyJFVJOKJRSFPXKS-UHFFFAOYSA-N
XLogP2.80
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (CID 662273) is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is JFVJOKJRSFPXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-4-27-19(26)15-10-22-20(25-13(3)7-12(2)24-25)23-18(15)21-9-14-5-6-16-17(8-14)29-11-28-16/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,23).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 662273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).