N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide

C17H20N6O4 — CID 3045243

IUPACN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide
SMILESCN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccncc1
InChIInChI=1S/C17H20N6O4/c1-20(15(25)11-4-6-18-7-5-11)8-12(24)9-23-10-19-14-13(23)16(26)22(3)17(27)21(14)2/h4-7,10,12,24H,8-9H2,1-3H3
InChIKeySGESLCGQWCENLP-UHFFFAOYSA-N
MW372.39 g/mol
LogP-1.04
Rot. Bonds5

About N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide (PubChem CID 3045243) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide
PubChem CID3045243
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide
SMILESCN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccncc1
InChIInChI=1S/C17H20N6O4/c1-20(15(25)11-4-6-18-7-5-11)8-12(24)9-23-10-19-14-13(23)16(26)22(3)17(27)21(14)2/h4-7,10,12,24H,8-9H2,1-3H3
InChIKeySGESLCGQWCENLP-UHFFFAOYSA-N
XLogP-1.04
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide (CID 3045243) is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide is CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1ccncc1.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide?
The InChIKey is SGESLCGQWCENLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-20(15(25)11-4-6-18-7-5-11)8-12(24)9-23-10-19-14-13(23)16(26)22(3)17(27)21(14)2/h4-7,10,12,24H,8-9H2,1-3H3.
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide?
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide has a molecular weight of 372.39 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 3045243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).