tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate

C12H14ClN3O3 — CID 168931987

IUPACtert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
SMILESCOc1c(Cl)ncnc1C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H14ClN3O3/c1-12(2,3)19-11(17)7(5-14)8-9(18-4)10(13)16-6-15-8/h6-7H,1-4H3
InChIKeyPTMZDUKDTNEFAW-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate

tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate (PubChem CID 168931987) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
PubChem CID168931987
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Nametert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
SMILESCOc1c(Cl)ncnc1C(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H14ClN3O3/c1-12(2,3)19-11(17)7(5-14)8-9(18-4)10(13)16-6-15-8/h6-7H,1-4H3
InChIKeyPTMZDUKDTNEFAW-UHFFFAOYSA-N
XLogP2.09
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate
CID 171437681
tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
CID 53419948
tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
CID 121014992
tert-butyl 2-(2-chloropyrimidin-4-yl)-2-cyanoacetate
CID 122714783
tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
CID 171366741
4,6-dichloro-5-methoxypyrimidine;ethane
CID 144589632
tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
CID 67960619
tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
CID 159300672
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
CID 87909351
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
CID 122704027
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate?
The IUPAC name of tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate (CID 168931987) is tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate.
What is the SMILES notation for tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate?
The canonical SMILES for tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate is COc1c(Cl)ncnc1C(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate?
The InChIKey is PTMZDUKDTNEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-12(2,3)19-11(17)7(5-14)8-9(18-4)10(13)16-6-15-8/h6-7H,1-4H3.
What are the key properties of tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate?
tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate has a molecular weight of 283.72 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate is sourced from PubChem (CID 168931987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).