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

C21H31N5O3 — CID 46594509

IUPAC2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H31N5O3/c1-13(2)10-25(12-17(27)23-16-8-6-15(5)7-9-16)18-19(22)26(11-14(3)4)21(29)24-20(18)28/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27)(H,24,28,29)
InChIKeyOIZPDPXMALPJQI-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.18
Rot. Bonds8

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

2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide (PubChem CID 46594509) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
PubChem CID46594509
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H31N5O3/c1-13(2)10-25(12-17(27)23-16-8-6-15(5)7-9-16)18-19(22)26(11-14(3)4)21(29)24-20(18)28/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27)(H,24,28,29)
InChIKeyOIZPDPXMALPJQI-UHFFFAOYSA-N
XLogP2.18
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-(2,5-dimethoxyphenyl)acetamide
CID 55517470
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(3-phenylpropyl)acetamide
CID 46594520
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55590840
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-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46582630
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55339356
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-1-(2-methylpropyl)-5-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 34200466
6-amino-1-(2-methylpropyl)-5-[2-methylpropyl(2-phenoxyethyl)amino]pyrimidine-2,4-dione
CID 34200106

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-methylphenyl)acetamide?
The IUPAC name of 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide (CID 46594509) is 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide?
The InChIKey is OIZPDPXMALPJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-13(2)10-25(12-17(27)23-16-8-6-15(5)7-9-16)18-19(22)26(11-14(3)4)21(29)24-20(18)28/h6-9,13-14H,10-12,22H2,1-5H3,(H,23,27)(H,24,28,29).
What are the key properties of 2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide?
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide has a molecular weight of 401.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylphenyl)acetamide is sourced from PubChem (CID 46594509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).