ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C13H18N4O3 — CID 92726131

IUPACethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(N[C@H](C)CC)c2c(C)noc2n1
InChIInChI=1S/C13H18N4O3/c1-5-7(3)14-10-9-8(4)17-20-12(9)16-11(15-10)13(18)19-6-2/h7H,5-6H2,1-4H3,(H,14,15,16)/t7-/m1/s1
InChIKeyCKDMVIKYVRFOOB-SSDOTTSWSA-N
MW278.31 g/mol
LogP2.31
Rot. Bonds5

About ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 92726131) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID92726131
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nameethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(N[C@H](C)CC)c2c(C)noc2n1
InChIInChI=1S/C13H18N4O3/c1-5-7(3)14-10-9-8(4)17-20-12(9)16-11(15-10)13(18)19-6-2/h7H,5-6H2,1-4H3,(H,14,15,16)/t7-/m1/s1
InChIKeyCKDMVIKYVRFOOB-SSDOTTSWSA-N
XLogP2.31
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 92726131) is ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(N[C@H](C)CC)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is CKDMVIKYVRFOOB-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-5-7(3)14-10-9-8(4)17-20-12(9)16-11(15-10)13(18)19-6-2/h7H,5-6H2,1-4H3,(H,14,15,16)/t7-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 92726131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).