N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

C13H14ClN5O4 — CID 167785310

IUPACN-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCC(CN(C)C(=O)c1cc(=O)[nH]o1)NC(=O)c1ncncc1Cl
InChIInChI=1S/C13H14ClN5O4/c1-7(17-12(21)11-8(14)4-15-6-16-11)5-19(2)13(22)9-3-10(20)18-23-9/h3-4,6-7H,5H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyBWEDUIKIYURPRR-UHFFFAOYSA-N
MW339.74 g/mol
LogP0.30
Rot. Bonds5

About N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 167785310) has the molecular formula C13H14ClN5O4 and a molecular weight of 339.74 g/mol. Its IUPAC name is N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID167785310
Molecular FormulaC13H14ClN5O4
Molecular Weight339.74 g/mol
Exact Mass339.07
IUPAC NameN-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCC(CN(C)C(=O)c1cc(=O)[nH]o1)NC(=O)c1ncncc1Cl
InChIInChI=1S/C13H14ClN5O4/c1-7(17-12(21)11-8(14)4-15-6-16-11)5-19(2)13(22)9-3-10(20)18-23-9/h3-4,6-7H,5H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyBWEDUIKIYURPRR-UHFFFAOYSA-N
XLogP0.30
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (CID 167785310) is N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is CC(CN(C)C(=O)c1cc(=O)[nH]o1)NC(=O)c1ncncc1Cl.
What is the InChIKey of N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is BWEDUIKIYURPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O4/c1-7(17-12(21)11-8(14)4-15-6-16-11)5-19(2)13(22)9-3-10(20)18-23-9/h3-4,6-7H,5H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 339.74 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloropyrimidine-4-carbonyl)amino]propyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 167785310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).