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

C23H33N5O3S — CID 55591122

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CN(CC(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O3S/c1-5-7-12-28-21(24)20(22(30)26-23(28)31)27(14-16(3)4)15-19(29)25-17-10-8-9-11-18(17)32-13-6-2/h6,8-11,16H,2,5,7,12-15,24H2,1,3-4H3,(H,25,29)(H,26,30,31)
InChIKeyZOICHTYMDOPALL-UHFFFAOYSA-N
MW459.62 g/mol
LogP3.30
Rot. Bonds12

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

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide (PubChem CID 55591122) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
PubChem CID55591122
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
SMILESC=CCSc1ccccc1NC(=O)CN(CC(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O3S/c1-5-7-12-28-21(24)20(22(30)26-23(28)31)27(14-16(3)4)15-19(29)25-17-10-8-9-11-18(17)32-13-6-2/h6,8-11,16H,2,5,7,12-15,24H2,1,3-4H3,(H,25,29)(H,26,30,31)
InChIKeyZOICHTYMDOPALL-UHFFFAOYSA-N
XLogP3.30
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 34657636
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55590840
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-benzyl-N-ethylacetamide
CID 55591424
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55590987
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504507
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
CID 55852061
6-amino-1-butyl-5-[3-methylbutyl(prop-2-enyl)amino]pyrimidine-2,4-dione
CID 71943511
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 46690480
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-chlorophenyl)propanamide
CID 34196228
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 34651452
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
CID 46594509

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide (CID 55591122) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide is C=CCSc1ccccc1NC(=O)CN(CC(C)C)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
The InChIKey is ZOICHTYMDOPALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-5-7-12-28-21(24)20(22(30)26-23(28)31)27(14-16(3)4)15-19(29)25-17-10-8-9-11-18(17)32-13-6-2/h6,8-11,16H,2,5,7,12-15,24H2,1,3-4H3,(H,25,29)(H,26,30,31).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide has a molecular weight of 459.62 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide is sourced from PubChem (CID 55591122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).