ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate

C13H20ClFN4O2 — CID 156771314

IUPACethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)(C)C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H20ClFN4O2/c1-5-21-10(20)7-19(8-13(2,3)4)18-11-9(15)6-16-12(14)17-11/h6H,5,7-8H2,1-4H3,(H,16,17,18)
InChIKeyMZHWOFPBYQCXEN-UHFFFAOYSA-N
MW318.78 g/mol
LogP2.51
Rot. Bonds6

About ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate

ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate (PubChem CID 156771314) has the molecular formula C13H20ClFN4O2 and a molecular weight of 318.78 g/mol. Its IUPAC name is ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate
PubChem CID156771314
Molecular FormulaC13H20ClFN4O2
Molecular Weight318.78 g/mol
Exact Mass318.13
IUPAC Nameethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)(C)C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H20ClFN4O2/c1-5-21-10(20)7-19(8-13(2,3)4)18-11-9(15)6-16-12(14)17-11/h6H,5,7-8H2,1-4H3,(H,16,17,18)
InChIKeyMZHWOFPBYQCXEN-UHFFFAOYSA-N
XLogP2.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
ethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)oxyacetate
CID 134521692
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
CID 86714739
diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
CID 86725111
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanamide
CID 79081460
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
CID 89401979
ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
CID 167388788
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]acetaldehyde
CID 144524203
1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154908
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106192316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate (CID 156771314) is ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate is CCOC(=O)CN(CC(C)(C)C)Nc1nc(Cl)ncc1F.
What is the InChIKey of ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate?
The InChIKey is MZHWOFPBYQCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O2/c1-5-21-10(20)7-19(8-13(2,3)4)18-11-9(15)6-16-12(14)17-11/h6H,5,7-8H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate?
ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate has a molecular weight of 318.78 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]-(2,2-dimethylpropyl)amino]acetate is sourced from PubChem (CID 156771314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).