N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C24H28N4O5S — CID 55364093

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCOCCCN(C(=O)CCC(=O)c1ccc(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H28N4O5S/c1-16-9-11-19(34-16)18(29)10-12-20(30)27(13-6-14-33-2)21-22(25)28(24(32)26-23(21)31)15-17-7-4-3-5-8-17/h3-5,7-9,11H,6,10,12-15,25H2,1-2H3,(H,26,31,32)
InChIKeyVPSHAMTUNXGNRL-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.57
Rot. Bonds11

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 55364093) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
PubChem CID55364093
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
SMILESCOCCCN(C(=O)CCC(=O)c1ccc(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H28N4O5S/c1-16-9-11-19(34-16)18(29)10-12-20(30)27(13-6-14-33-2)21-22(25)28(24(32)26-23(21)31)15-17-7-4-3-5-8-17/h3-5,7-9,11H,6,10,12-15,25H2,1-2H3,(H,26,31,32)
InChIKeyVPSHAMTUNXGNRL-UHFFFAOYSA-N
XLogP2.57
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 26119589
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-(2-methylphenoxy)propanamide
CID 24687151
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2,6-dimethylphenoxy)-N-(3-methoxypropyl)propanamide
CID 39090858
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 31493312
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(3-methoxypropyl)acetamide
CID 42970323
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3-chloro-2-methylanilino)-N-(3-methoxypropyl)acetamide
CID 26417512
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(4-methylphenoxy)propanamide
CID 29297824
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 55364093) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide is COCCCN(C(=O)CCC(=O)c1ccc(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
The InChIKey is VPSHAMTUNXGNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-16-9-11-19(34-16)18(29)10-12-20(30)27(13-6-14-33-2)21-22(25)28(24(32)26-23(21)31)15-17-7-4-3-5-8-17/h3-5,7-9,11H,6,10,12-15,25H2,1-2H3,(H,26,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 484.58 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 55364093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).