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

C19H19N5O4 — CID 662230

IUPACethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O4/c1-4-26-18(25)14-9-20-19(24-12(3)7-11(2)23-24)22-17(14)21-13-5-6-15-16(8-13)28-10-27-15/h5-9H,4,10H2,1-3H3,(H,20,21,22)
InChIKeyLGONBBKGJJYKKI-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.93
Rot. Bonds5

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

ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (PubChem CID 662230) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
PubChem CID662230
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N5O4/c1-4-26-18(25)14-9-20-19(24-12(3)7-11(2)23-24)22-17(14)21-13-5-6-15-16(8-13)28-10-27-15/h5-9H,4,10H2,1-3H3,(H,20,21,22)
InChIKeyLGONBBKGJJYKKI-UHFFFAOYSA-N
XLogP2.93
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-((2,2-Difluoro-1,3-benzodioxol-5-yl)amino)-N,N-dimethyl-5-(4-pyridinyl)-1H-1,2,4-triazole-1-propanamide
CID 16755766
Pyrazolo[1,5-b]pyridazine deriv. 26
CID 6539368
2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-hydroxyanilino)-5-pyrimidinecarboxylic acid ethyl ester
CID 1968565
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
CID 3771443
N-(benzo[d][1,3]dioxol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24815997
4-Anilino-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 66576633
Benzo[1,3]dioxol-5-yl-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-amine
CID 650528
N-1,3-benzodioxol-5-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1251504
N-(1,3-benzodioxol-5-yl)-6-bromo-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1258402
N-(1,3-benzodioxol-5-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2438361
3-Ethyl-7-(3-methoxyanilino)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 127038253
Ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 663859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate (CID 662230) is ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
The InChIKey is LGONBBKGJJYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-4-26-18(25)14-9-20-19(24-12(3)7-11(2)23-24)22-17(14)21-13-5-6-15-16(8-13)28-10-27-15/h5-9H,4,10H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.93, 5 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-ylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 662230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).