ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate

C11H16ClN3O2 — CID 100662469

IUPACethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](C)Nc1ncncc1Cl
InChIInChI=1S/C11H16ClN3O2/c1-4-17-11(16)7(2)8(3)15-10-9(12)5-13-6-14-10/h5-8H,4H2,1-3H3,(H,13,14,15)/t7-,8+/m0/s1
InChIKeyIUKOHDMFYSTVRZ-JGVFFNPUSA-N
MW257.72 g/mol
LogP2.13
Rot. Bonds5

About ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate

ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate (PubChem CID 100662469) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate
PubChem CID100662469
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Nameethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@@H](C)Nc1ncncc1Cl
InChIInChI=1S/C11H16ClN3O2/c1-4-17-11(16)7(2)8(3)15-10-9(12)5-13-6-14-10/h5-8H,4H2,1-3H3,(H,13,14,15)/t7-,8+/m0/s1
InChIKeyIUKOHDMFYSTVRZ-JGVFFNPUSA-N
XLogP2.13
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloropyrimidin-4-yl)amino]-N-ethyl-N-methylacetamide
CID 102975980
5-chloro-N-(4-methylpentan-2-yl)pyrimidin-4-amine
CID 105369165
1-N-(5-chloropyrimidin-4-yl)propane-1,2-diamine
CID 105369964
5-chloro-N-(1-methoxybutan-2-yl)pyrimidin-4-amine
CID 105369448
5-chloro-N-(4-methoxybutan-2-yl)pyrimidin-4-amine
CID 105369462
3-[(5-chloropyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 106170483
5-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
CID 102975953
1-N-(5-chloropyrimidin-4-yl)-3-ethylpentane-1,2-diamine
CID 106286982
ethyl (2R,3S)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-methylbutanoate
CID 99843622
N'-(5-chloropyrimidin-4-yl)-2-methylpentane-1,5-diamine
CID 106155271
5-chloro-N-(2-chloro-4-methylpentyl)pyrimidin-4-amine
CID 107156317
5-chloro-N-(2,3-dimethoxypropyl)pyrimidin-4-amine
CID 102975966

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate?
The IUPAC name of ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate (CID 100662469) is ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate is CCOC(=O)[C@@H](C)[C@@H](C)Nc1ncncc1Cl.
What is the InChIKey of ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate?
The InChIKey is IUKOHDMFYSTVRZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-4-17-11(16)7(2)8(3)15-10-9(12)5-13-6-14-10/h5-8H,4H2,1-3H3,(H,13,14,15)/t7-,8+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate?
ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate has a molecular weight of 257.72 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(5-chloropyrimidin-4-yl)amino]-2-methylbutanoate is sourced from PubChem (CID 100662469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).