methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H33N5O5 — CID 46405435

IUPACmethyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C22H33N5O5/c1-11(2)8-26(18-19(23)27(9-12(3)4)22(31)25-20(18)29)10-15(28)17-13(5)16(14(6)24-17)21(30)32-7/h11-12,24H,8-10,23H2,1-7H3,(H,25,29,31)
InChIKeyPYWBUKLWHSLBFX-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.85
Rot. Bonds9

About methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46405435) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46405435
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Namemethyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C22H33N5O5/c1-11(2)8-26(18-19(23)27(9-12(3)4)22(31)25-20(18)29)10-15(28)17-13(5)16(14(6)24-17)21(30)32-7/h11-12,24H,8-10,23H2,1-7H3,(H,25,29,31)
InChIKeyPYWBUKLWHSLBFX-UHFFFAOYSA-N
XLogP1.85
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 55517470
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(cyclopentylcarbamoyl)acetamide
CID 46582645
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 46582615
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46582630
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(3-phenylpropyl)acetamide
CID 46594520
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide
CID 112815851
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 31035777
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55591029
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 29298957
6-amino-5-[butyl(2-hydroxyethyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 60648892
6-amino-1-(2-methylpropyl)-5-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 34200466
6-amino-5-[(3-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 55591309

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46405435) is methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1C.
What is the InChIKey of methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PYWBUKLWHSLBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-11(2)8-26(18-19(23)27(9-12(3)4)22(31)25-20(18)29)10-15(28)17-13(5)16(14(6)24-17)21(30)32-7/h11-12,24H,8-10,23H2,1-7H3,(H,25,29,31).
What are the key properties of methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46405435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).