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

C16H21N5O3 — CID 100671268

IUPACmethyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC[C@H]2c2noc(C(C)C)n2)n1
InChIInChI=1S/C16H21N5O3/c1-9(2)14-19-13(20-24-14)12-6-5-7-21(12)16-17-10(3)8-11(18-16)15(22)23-4/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeySKHCURPJLZHZBG-LBPRGKRZSA-N
MW331.38 g/mol
LogP2.42
Rot. Bonds4

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

methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 100671268) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
PubChem CID100671268
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CCC[C@H]2c2noc(C(C)C)n2)n1
InChIInChI=1S/C16H21N5O3/c1-9(2)14-19-13(20-24-14)12-6-5-7-21(12)16-17-10(3)8-11(18-16)15(22)23-4/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeySKHCURPJLZHZBG-LBPRGKRZSA-N
XLogP2.42
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (CID 100671268) is methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCC[C@H]2c2noc(C(C)C)n2)n1.
What is the InChIKey of methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is SKHCURPJLZHZBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-9(2)14-19-13(20-24-14)12-6-5-7-21(12)16-17-10(3)8-11(18-16)15(22)23-4/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 100671268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).