ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate

C14H22ClN3O2 — CID 80951372

IUPACethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C14H22ClN3O2/c1-5-20-12(19)7-6-8-16-11-9-10(15)17-13(18-11)14(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyYZHJWBRJRMXJQI-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.18
Rot. Bonds6

About ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate

ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate (PubChem CID 80951372) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
PubChem CID80951372
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Nameethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C14H22ClN3O2/c1-5-20-12(19)7-6-8-16-11-9-10(15)17-13(18-11)14(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,18)
InChIKeyYZHJWBRJRMXJQI-UHFFFAOYSA-N
XLogP3.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoate
CID 106767911
ethyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]propanoate
CID 62481737
4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butan-1-ol
CID 106842915
ethyl 2-[[2-tert-butyl-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80960937
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139
2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
ethyl 4-[(6-hydrazinyl-2-propylpyrimidin-4-yl)amino]butanoate
CID 80946727
2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
CID 106223105
ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136959024
methyl 3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]propanoate
CID 80964160
4-[(6-chloro-2-ethylpyrimidin-4-yl)amino]butanamide
CID 80936075
ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
CID 115417070

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate (CID 80951372) is ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate?
The InChIKey is YZHJWBRJRMXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-5-20-12(19)7-6-8-16-11-9-10(15)17-13(18-11)14(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,18).
What are the key properties of ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate?
ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate has a molecular weight of 299.80 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-tert-butyl-6-chloropyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 80951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).