N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine

C13H22ClN3O — CID 66327825

IUPACN-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(NC(CCl)CC(C)C)c1C
InChIInChI=1S/C13H22ClN3O/c1-5-18-13-10(4)12(15-8-16-13)17-11(7-14)6-9(2)3/h8-9,11H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyCGGLXIMHMHGERC-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.25
Rot. Bonds7

About N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine

N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine (PubChem CID 66327825) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
PubChem CID66327825
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(NC(CCl)CC(C)C)c1C
InChIInChI=1S/C13H22ClN3O/c1-5-18-13-10(4)12(15-8-16-13)17-11(7-14)6-9(2)3/h8-9,11H,5-7H2,1-4H3,(H,15,16,17)
InChIKeyCGGLXIMHMHGERC-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chlorobutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327004
2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propane-1,3-diol
CID 66324830
6-ethoxy-5-methyl-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 66325620
N-(3,3-dimethylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 113457874
N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327620
6-ethoxy-5-methyl-N-(5-methylhexyl)pyrimidin-4-amine
CID 115326240
1-N-(6-ethoxy-5-methylpyrimidin-4-yl)propane-1,2-diamine
CID 66326356
N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66325154
methyl 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 66326146
N-(1-chloro-4-methylpentan-2-yl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 65029549
N-(1-chloro-4-methylpentan-2-yl)-3-methylpyrazin-2-amine
CID 83063008
N-(1-chloro-4-methylpentan-2-yl)quinazolin-4-amine
CID 65029030

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine (CID 66327825) is N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine is CCOc1ncnc(NC(CCl)CC(C)C)c1C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
The InChIKey is CGGLXIMHMHGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-5-18-13-10(4)12(15-8-16-13)17-11(7-14)6-9(2)3/h8-9,11H,5-7H2,1-4H3,(H,15,16,17).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine has a molecular weight of 271.79 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 66327825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).