2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide

C21H28N6O3 — CID 112815851

IUPAC2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide
SMILESCC(C)CN(CC(=O)Nc1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N6O3/c1-13(2)10-26(12-17(28)24-16-7-5-15(9-22)6-8-16)18-19(23)27(11-14(3)4)21(30)25-20(18)29/h5-8,13-14H,10-12,23H2,1-4H3,(H,24,28)(H,25,29,30)
InChIKeySSEUZOCQAOTCAP-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.75
Rot. Bonds8

About 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide

2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide (PubChem CID 112815851) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide
PubChem CID112815851
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide
SMILESCC(C)CN(CC(=O)Nc1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N6O3/c1-13(2)10-26(12-17(28)24-16-7-5-15(9-22)6-8-16)18-19(23)27(11-14(3)4)21(30)25-20(18)29/h5-8,13-14H,10-12,23H2,1-4H3,(H,24,28)(H,25,29,30)
InChIKeySSEUZOCQAOTCAP-UHFFFAOYSA-N
XLogP1.75
TPSA137.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
CID 46594509
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-(2,5-dimethoxyphenyl)acetamide
CID 55517470
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 34657636
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-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 31035777
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46582630
2-[[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 55639219
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
6-amino-1-(2-methylpropyl)-5-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 34200466
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 42029296
6-amino-5-[butyl(2-hydroxyethyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 60648892

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide (CID 112815851) is 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide is CC(C)CN(CC(=O)Nc1ccc(C#N)cc1)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-methylpropyl)amino]-N-(4-cyanophenyl)acetamide?
The InChIKey is SSEUZOCQAOTCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13(2)10-26(12-17(28)24-16-7-5-15(9-22)6-8-16)18-19(23)27(11-14(3)4)21(30)25-20(18)29/h5-8,13-14H,10-12,23H2,1-4H3,(H,24,28)(H,25,29,30).
What are the key properties of 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide?
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 112815851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).