N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide

C16H17N7O3S2 — CID 2467957

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N7O3S2/c1-22(10(24)8-27-16-21-20-14(18)28-16)11-12(17)23(15(26)19-13(11)25)7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H2,18,20)(H,19,25,26)
InChIKeyXXYQHNSHYOLBFT-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.36
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 2467957) has the molecular formula C16H17N7O3S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide
PubChem CID2467957
Molecular FormulaC16H17N7O3S2
Molecular Weight419.49 g/mol
Exact Mass419.08
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(N)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H17N7O3S2/c1-22(10(24)8-27-16-21-20-14(18)28-16)11-12(17)23(15(26)19-13(11)25)7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H2,18,20)(H,19,25,26)
InChIKeyXXYQHNSHYOLBFT-UHFFFAOYSA-N
XLogP0.36
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.36
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-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide (CID 2467957) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nnc(N)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)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is XXYQHNSHYOLBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3S2/c1-22(10(24)8-27-16-21-20-14(18)28-16)11-12(17)23(15(26)19-13(11)25)7-9-5-3-2-4-6-9/h2-6H,7-8,17H2,1H3,(H2,18,20)(H,19,25,26).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 419.49 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2467957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).