N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C21H29N7O3S — CID 2104133

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N7O3S/c1-4-5-10-28-18(22)17(19(30)23-20(28)31)27(12-9-14(2)3)16(29)13-32-21-25-24-15-8-6-7-11-26(15)21/h6-8,11,14H,4-5,9-10,12-13,22H2,1-3H3,(H,23,30,31)
InChIKeyPBVFOYPEHFZQLC-UHFFFAOYSA-N
MW459.58 g/mol
LogP2.13
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 2104133) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID2104133
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N7O3S/c1-4-5-10-28-18(22)17(19(30)23-20(28)31)27(12-9-14(2)3)16(29)13-32-21-25-24-15-8-6-7-11-26(15)21/h6-8,11,14H,4-5,9-10,12-13,22H2,1-3H3,(H,23,30,31)
InChIKeyPBVFOYPEHFZQLC-UHFFFAOYSA-N
XLogP2.13
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 2104133) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2nnc3ccccn23)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is PBVFOYPEHFZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-4-5-10-28-18(22)17(19(30)23-20(28)31)27(12-9-14(2)3)16(29)13-32-21-25-24-15-8-6-7-11-26(15)21/h6-8,11,14H,4-5,9-10,12-13,22H2,1-3H3,(H,23,30,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 459.58 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2104133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).