methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate

C14H20N6O3 — CID 154568508

IUPACmethyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N(C)CCc2noc(C(C)C)n2)n1
InChIInChI=1S/C14H20N6O3/c1-8(2)12-18-11(19-23-12)5-6-20(3)14-16-9(13(21)22-4)7-10(15)17-14/h7-8H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyPYORBFHCXRMVJT-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.03
Rot. Bonds6

About methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate

methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate (PubChem CID 154568508) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate
PubChem CID154568508
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Namemethyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N(C)CCc2noc(C(C)C)n2)n1
InChIInChI=1S/C14H20N6O3/c1-8(2)12-18-11(19-23-12)5-6-20(3)14-16-9(13(21)22-4)7-10(15)17-14/h7-8H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyPYORBFHCXRMVJT-UHFFFAOYSA-N
XLogP1.03
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate (CID 154568508) is methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate is COC(=O)c1cc(N)nc(N(C)CCc2noc(C(C)C)n2)n1.
What is the InChIKey of methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate?
The InChIKey is PYORBFHCXRMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-8(2)12-18-11(19-23-12)5-6-20(3)14-16-9(13(21)22-4)7-10(15)17-14/h7-8H,5-6H2,1-4H3,(H2,15,16,17).
What are the key properties of methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate?
methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[methyl-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 154568508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).