N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide

C26H29N7O3S — CID 24979318

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H29N7O3S/c1-17(2)13-31(21(34)16-37-26-29-20(15-33(26)28)19-11-7-4-8-12-19)22-23(27)32(25(36)30-24(22)35)14-18-9-5-3-6-10-18/h3-12,15,17H,13-14,16,27-28H2,1-2H3,(H,30,35,36)
InChIKeyDPCRXTCSRXRHFN-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.53
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 24979318) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID24979318
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H29N7O3S/c1-17(2)13-31(21(34)16-37-26-29-20(15-33(26)28)19-11-7-4-8-12-19)22-23(27)32(25(36)30-24(22)35)14-18-9-5-3-6-10-18/h3-12,15,17H,13-14,16,27-28H2,1-2H3,(H,30,35,36)
InChIKeyDPCRXTCSRXRHFN-UHFFFAOYSA-N
XLogP2.53
TPSA145.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3-phenylbutanamide
CID 24686728
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-2-piperidin-1-ylacetamide
CID 8894412
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] furan-2-carboxylate
CID 24980195
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethylpiperidin-1-yl)-N-(2-methylpropyl)acetamide
CID 16554628
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 24687984
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 24983183
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 24979911
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methylpropyl)benzamide
CID 4825513
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)cyclobutanecarboxamide
CID 8800403
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 27867425
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 27875535

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide (CID 24979318) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is DPCRXTCSRXRHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-17(2)13-31(21(34)16-37-26-29-20(15-33(26)28)19-11-7-4-8-12-19)22-23(27)32(25(36)30-24(22)35)14-18-9-5-3-6-10-18/h3-12,15,17H,13-14,16,27-28H2,1-2H3,(H,30,35,36).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 519.63 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 24979318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).