N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C21H29N5O4S — CID 55339356

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCCCn1c(N)c(N(C)C(=O)C(C)SCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O4S/c1-5-6-11-26-18(22)17(19(28)24-21(26)30)25(4)20(29)14(3)31-12-16(27)23-15-9-7-13(2)8-10-15/h7-10,14H,5-6,11-12,22H2,1-4H3,(H,23,27)(H,24,28,30)
InChIKeyZBGXPTIZCIXUFV-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.95
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 55339356) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID55339356
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCCCCn1c(N)c(N(C)C(=O)C(C)SCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O4S/c1-5-6-11-26-18(22)17(19(28)24-21(26)30)25(4)20(29)14(3)31-12-16(27)23-15-9-7-13(2)8-10-15/h7-10,14H,5-6,11-12,22H2,1-4H3,(H,23,27)(H,24,28,30)
InChIKeyZBGXPTIZCIXUFV-UHFFFAOYSA-N
XLogP1.95
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55338431
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
CID 55852061
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 34657636
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dimethylphenyl)sulfanyl-N-methylacetamide
CID 55451135
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 8922741
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
CID 46594509
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 55500426
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55590840
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-(phenylcarbamoylamino)propanamide
CID 55339130
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 29467605
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 55339356) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is CCCCn1c(N)c(N(C)C(=O)C(C)SCC(=O)Nc2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is ZBGXPTIZCIXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-5-6-11-26-18(22)17(19(28)24-21(26)30)25(4)20(29)14(3)31-12-16(27)23-15-9-7-13(2)8-10-15/h7-10,14H,5-6,11-12,22H2,1-4H3,(H,23,27)(H,24,28,30).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 447.56 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 55339356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).