N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C14H19ClN6O4 — CID 2513556

IUPACN-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC(=O)NC(C)(C)C)n(C)c1=O
InChIInChI=1S/C14H19ClN6O4/c1-14(2,3)18-12(24)16-7(22)6-21-8-9(17-11(21)15)19(4)13(25)20(5)10(8)23/h6H2,1-5H3,(H2,16,18,22,24)
InChIKeyRTJMMRXFYUWHDZ-UHFFFAOYSA-N
MW370.80 g/mol
LogP-0.29
Rot. Bonds2

About N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 2513556) has the molecular formula C14H19ClN6O4 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID2513556
Molecular FormulaC14H19ClN6O4
Molecular Weight370.80 g/mol
Exact Mass370.12
IUPAC NameN-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC(=O)NC(C)(C)C)n(C)c1=O
InChIInChI=1S/C14H19ClN6O4/c1-14(2,3)18-12(24)16-7(22)6-21-8-9(17-11(21)15)19(4)13(25)20(5)10(8)23/h6H2,1-5H3,(H2,16,18,22,24)
InChIKeyRTJMMRXFYUWHDZ-UHFFFAOYSA-N
XLogP-0.29
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 2513556) is N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC(=O)NC(C)(C)C)n(C)c1=O.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is RTJMMRXFYUWHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O4/c1-14(2,3)18-12(24)16-7(22)6-21-8-9(17-11(21)15)19(4)13(25)20(5)10(8)23/h6H2,1-5H3,(H2,16,18,22,24).
What are the key properties of N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 370.80 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 2513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).