N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide

C23H31N7O3S2 — CID 3662861

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O
InChIInChI=1S/C23H31N7O3S2/c1-4-5-12-30-19(24)18(20(32)26-22(30)33)29(13-11-15(2)3)17(31)14-34-23-28-27-21(35-23)25-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,24H2,1-3H3,(H,25,27)(H,26,32,33)
InChIKeyWYQUUPMVCMIHDB-UHFFFAOYSA-N
MW517.68 g/mol
LogP3.69
Rot. Bonds12

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 3662861) has the molecular formula C23H31N7O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID3662861
Molecular FormulaC23H31N7O3S2
Molecular Weight517.68 g/mol
Exact Mass517.19
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O
InChIInChI=1S/C23H31N7O3S2/c1-4-5-12-30-19(24)18(20(32)26-22(30)33)29(13-11-15(2)3)17(31)14-34-23-28-27-21(35-23)25-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,24H2,1-3H3,(H,25,27)(H,26,32,33)
InChIKeyWYQUUPMVCMIHDB-UHFFFAOYSA-N
XLogP3.69
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide (CID 3662861) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is WYQUUPMVCMIHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S2/c1-4-5-12-30-19(24)18(20(32)26-22(30)33)29(13-11-15(2)3)17(31)14-34-23-28-27-21(35-23)25-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14,24H2,1-3H3,(H,25,27)(H,26,32,33).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 517.68 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3662861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).