ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate

C19H29N5O4 — CID 70981880

IUPACethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](Nc1ncc(C#N)c(N[C@H](C(=O)OCC)C(C)C)n1)C(C)C
InChIInChI=1S/C19H29N5O4/c1-7-27-17(25)14(11(3)4)22-16-13(9-20)10-21-19(24-16)23-15(12(5)6)18(26)28-8-2/h10-12,14-15H,7-8H2,1-6H3,(H2,21,22,23,24)/t14-,15-/m0/s1
InChIKeySECMDRYLMRTEHH-GJZGRUSLSA-N
MW391.47 g/mol
LogP2.35
Rot. Bonds10

About ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate

ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate (PubChem CID 70981880) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate
PubChem CID70981880
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nameethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](Nc1ncc(C#N)c(N[C@H](C(=O)OCC)C(C)C)n1)C(C)C
InChIInChI=1S/C19H29N5O4/c1-7-27-17(25)14(11(3)4)22-16-13(9-20)10-21-19(24-16)23-15(12(5)6)18(26)28-8-2/h10-12,14-15H,7-8H2,1-6H3,(H2,21,22,23,24)/t14-,15-/m0/s1
InChIKeySECMDRYLMRTEHH-GJZGRUSLSA-N
XLogP2.35
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate (CID 70981880) is ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](Nc1ncc(C#N)c(N[C@H](C(=O)OCC)C(C)C)n1)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate?
The InChIKey is SECMDRYLMRTEHH-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-7-27-17(25)14(11(3)4)22-16-13(9-20)10-21-19(24-16)23-15(12(5)6)18(26)28-8-2/h10-12,14-15H,7-8H2,1-6H3,(H2,21,22,23,24)/t14-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate has a molecular weight of 391.47 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-cyano-2-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]pyrimidin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 70981880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).