[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate

C17H24N6O6 — CID 55703813

IUPAC[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1ccn[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H24N6O6/c1-10(2)8-23-14(18)13(15(25)20-17(23)27)22(6-7-28-3)12(24)9-29-16(26)11-4-5-19-21-11/h4-5,10H,6-9,18H2,1-3H3,(H,19,21)(H,20,25,27)
InChIKeyJMQSPVCFHPNFDS-UHFFFAOYSA-N
MW408.42 g/mol
LogP-0.67
Rot. Bonds9

About [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate

[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate (PubChem CID 55703813) has the molecular formula C17H24N6O6 and a molecular weight of 408.42 g/mol. Its IUPAC name is [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
PubChem CID55703813
Molecular FormulaC17H24N6O6
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1ccn[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C17H24N6O6/c1-10(2)8-23-14(18)13(15(25)20-17(23)27)22(6-7-28-3)12(24)9-29-16(26)11-4-5-19-21-11/h4-5,10H,6-9,18H2,1-3H3,(H,19,21)(H,20,25,27)
InChIKeyJMQSPVCFHPNFDS-UHFFFAOYSA-N
XLogP-0.67
TPSA165.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylpropanoate
CID 7782510
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425588
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2,6-dichlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 24684728
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] (E)-but-2-enoate
CID 7981154
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42974573
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(4-bromophenoxy)-N-(2-methoxyethyl)acetamide
CID 26211787
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(3,4-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 8840063
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 43037608
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26211603
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-butan-2-ylphenoxy)-N-(2-methoxyethyl)acetamide
CID 55327830
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8896893
ethyl 4-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl]amino]benzoate
CID 24614988

Frequently Asked Questions

What is the IUPAC name of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate (CID 55703813) is [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate is COCCN(C(=O)COC(=O)c1ccn[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
The InChIKey is JMQSPVCFHPNFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O6/c1-10(2)8-23-14(18)13(15(25)20-17(23)27)22(6-7-28-3)12(24)9-29-16(26)11-4-5-19-21-11/h4-5,10H,6-9,18H2,1-3H3,(H,19,21)(H,20,25,27).
What are the key properties of [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate?
[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate has a molecular weight of 408.42 g/mol, XLogP of -0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxoethyl] 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 55703813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).