N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide

C13H17N7O3 — CID 118787100

IUPACN-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCNC(=O)c1noc(CNC(=O)c2cnc(NC(C)C)nc2)n1
InChIInChI=1S/C13H17N7O3/c1-7(2)18-13-16-4-8(5-17-13)11(21)15-6-9-19-10(20-23-9)12(22)14-3/h4-5,7H,6H2,1-3H3,(H,14,22)(H,15,21)(H,16,17,18)
InChIKeyISXVNZWUTGPZAK-UHFFFAOYSA-N
MW319.33 g/mol
LogP-0.03
Rot. Bonds6

About N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide

N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 118787100) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID118787100
Molecular FormulaC13H17N7O3
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC NameN-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCNC(=O)c1noc(CNC(=O)c2cnc(NC(C)C)nc2)n1
InChIInChI=1S/C13H17N7O3/c1-7(2)18-13-16-4-8(5-17-13)11(21)15-6-9-19-10(20-23-9)12(22)14-3/h4-5,7H,6H2,1-3H3,(H,14,22)(H,15,21)(H,16,17,18)
InChIKeyISXVNZWUTGPZAK-UHFFFAOYSA-N
XLogP-0.03
TPSA134.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 118787100) is N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide is CNC(=O)c1noc(CNC(=O)c2cnc(NC(C)C)nc2)n1.
What is the InChIKey of N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ISXVNZWUTGPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3/c1-7(2)18-13-16-4-8(5-17-13)11(21)15-6-9-19-10(20-23-9)12(22)14-3/h4-5,7H,6H2,1-3H3,(H,14,22)(H,15,21)(H,16,17,18).
What are the key properties of N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide?
N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 319.33 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 118787100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).