ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate

C12H18ClN3O2 — CID 64574900

IUPACethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)nc(Cl)c1C
InChIInChI=1S/C12H18ClN3O2/c1-4-18-10(17)6-5-7-14-12-8(2)11(13)15-9(3)16-12/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyHNBSTXXZHIZSRB-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.50
Rot. Bonds6

About ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate

ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate (PubChem CID 64574900) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate
PubChem CID64574900
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Nameethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)nc(Cl)c1C
InChIInChI=1S/C12H18ClN3O2/c1-4-18-10(17)6-5-7-14-12-8(2)11(13)15-9(3)16-12/h4-7H2,1-3H3,(H,14,15,16)
InChIKeyHNBSTXXZHIZSRB-UHFFFAOYSA-N
XLogP2.50
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.50
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

3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 63730182
6-chloro-2,5-dimethyl-N-pentylpyrimidin-4-amine
CID 63730254
tert-butyl N-[3-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 114518265
ethyl 4-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]butanoate
CID 80984350
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate
CID 81132121
4-[(6-chloro-5-formyl-2-methylpyrimidin-4-yl)amino]butanamide
CID 80732409
4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butan-2-ol
CID 64910682
ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
CID 64574899
ethyl 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]acetate
CID 80789883

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate (CID 64574900) is ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1nc(C)nc(Cl)c1C.
What is the InChIKey of ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate?
The InChIKey is HNBSTXXZHIZSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-4-18-10(17)6-5-7-14-12-8(2)11(13)15-9(3)16-12/h4-7H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate?
ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate has a molecular weight of 271.75 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-2,5-dimethylpyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 64574900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).