methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate

C12H18ClN3O3 — CID 80753174

IUPACmethyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(OC)ncc1Cl
InChIInChI=1S/C12H18ClN3O3/c1-18-10(17)6-4-3-5-7-14-11-9(13)8-15-12(16-11)19-2/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyBFWNNFDIJQCVTJ-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.28
Rot. Bonds8

About methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate

methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate (PubChem CID 80753174) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate
PubChem CID80753174
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Namemethyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(OC)ncc1Cl
InChIInChI=1S/C12H18ClN3O3/c1-18-10(17)6-4-3-5-7-14-11-9(13)8-15-12(16-11)19-2/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyBFWNNFDIJQCVTJ-UHFFFAOYSA-N
XLogP2.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-chloro-2-methoxypyrimidin-4-yl)amino]pentan-1-ol
CID 107302432
N-tert-butyl-3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]propanamide
CID 112700846
5-chloro-N-[3-(2-chloroethoxy)propyl]-2-methoxypyrimidin-4-amine
CID 106306445
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine
CID 103766956
methyl 6-[(3-chloro-4-pyridinyl)amino]hexanoate
CID 79840643
5-chloro-N-(2-cyclobutylethyl)-2-methoxypyrimidin-4-amine
CID 115733688
5-chloro-2-methoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 80757838
N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine
CID 80752333
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
methyl 6-(phthalazin-1-ylamino)hexanoate
CID 60631363
N-[2-(4-aminophenoxy)ethyl]-5-chloro-2-methoxypyrimidin-4-amine
CID 80757950
1-[(5-chloro-2-methoxypyrimidin-4-yl)amino]pentan-2-ol
CID 115733636

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate (CID 80753174) is methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate is COC(=O)CCCCCNc1nc(OC)ncc1Cl.
What is the InChIKey of methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate?
The InChIKey is BFWNNFDIJQCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-18-10(17)6-4-3-5-7-14-11-9(13)8-15-12(16-11)19-2/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate?
methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate has a molecular weight of 287.75 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-chloro-2-methoxypyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 80753174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).