N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C16H16ClN5O4 — CID 1080277

IUPACN-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIInChI=1S/C16H16ClN5O4/c1-20-14-13(15(24)21(2)16(20)25)22(8-18-14)7-12(23)19-9-4-5-11(26-3)10(17)6-9/h4-6,8H,7H2,1-3H3,(H,19,23)
InChIKeyZBFIIBOTDPGPDN-UHFFFAOYSA-N
MW377.79 g/mol
LogP0.73
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1080277) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1080277
Molecular FormulaC16H16ClN5O4
Molecular Weight377.79 g/mol
Exact Mass377.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIInChI=1S/C16H16ClN5O4/c1-20-14-13(15(24)21(2)16(20)25)22(8-18-14)7-12(23)19-9-4-5-11(26-3)10(17)6-9/h4-6,8H,7H2,1-3H3,(H,19,23)
InChIKeyZBFIIBOTDPGPDN-UHFFFAOYSA-N
XLogP0.73
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1080277) is N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is ZBFIIBOTDPGPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c1-20-14-13(15(24)21(2)16(20)25)22(8-18-14)7-12(23)19-9-4-5-11(26-3)10(17)6-9/h4-6,8H,7H2,1-3H3,(H,19,23).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 377.79 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1080277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).