ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate

C14H22N4O3 — CID 50968693

IUPACethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate
SMILESCCOC(=O)CN(C)c1ncc(CN[C@@H]2CCOC2)cn1
InChIInChI=1S/C14H22N4O3/c1-3-21-13(19)9-18(2)14-16-7-11(8-17-14)6-15-12-4-5-20-10-12/h7-8,12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyOEKKORSRUMPHLZ-GFCCVEGCSA-N
MW294.36 g/mol
LogP0.35
Rot. Bonds7

About ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate

ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate (PubChem CID 50968693) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate
PubChem CID50968693
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate
SMILESCCOC(=O)CN(C)c1ncc(CN[C@@H]2CCOC2)cn1
InChIInChI=1S/C14H22N4O3/c1-3-21-13(19)9-18(2)14-16-7-11(8-17-14)6-15-12-4-5-20-10-12/h7-8,12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyOEKKORSRUMPHLZ-GFCCVEGCSA-N
XLogP0.35
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate (CID 50968693) is ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate is CCOC(=O)CN(C)c1ncc(CN[C@@H]2CCOC2)cn1.
What is the InChIKey of ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate?
The InChIKey is OEKKORSRUMPHLZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-21-13(19)9-18(2)14-16-7-11(8-17-14)6-15-12-4-5-20-10-12/h7-8,12,15H,3-6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate?
ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate has a molecular weight of 294.36 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrimidin-2-yl]amino]acetate is sourced from PubChem (CID 50968693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).