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

C19H19N5O4 — CID 663859

IUPACethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2cc(C)cn2)nc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O4/c1-3-26-18(25)14-9-21-19(24-10-12(2)7-22-24)23-17(14)20-8-13-4-5-15-16(6-13)28-11-27-15/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,21,23)
InChIKeyOPEVYEVDURIRGH-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.49
Rot. Bonds6

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

ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 663859) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate
PubChem CID663859
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2cc(C)cn2)nc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O4/c1-3-26-18(25)14-9-21-19(24-10-12(2)7-22-24)23-17(14)20-8-13-4-5-15-16(6-13)28-11-27-15/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,21,23)
InChIKeyOPEVYEVDURIRGH-UHFFFAOYSA-N
XLogP2.49
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.49
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-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate (CID 663859) is ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2cc(C)cn2)nc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is OPEVYEVDURIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-3-26-18(25)14-9-21-19(24-10-12(2)7-22-24)23-17(14)20-8-13-4-5-15-16(6-13)28-11-27-15/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.49, 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-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 663859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).