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

C12H20ClN3O — CID 66325154

IUPACN-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(NC(C)(CC)CCl)c1C
InChIInChI=1S/C12H20ClN3O/c1-5-12(4,7-13)16-10-9(3)11(17-6-2)15-8-14-10/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyWJMJBJUJAYMQAP-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.00
Rot. Bonds6

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

N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine (PubChem CID 66325154) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
PubChem CID66325154
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(NC(C)(CC)CCl)c1C
InChIInChI=1S/C12H20ClN3O/c1-5-12(4,7-13)16-10-9(3)11(17-6-2)15-8-14-10/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyWJMJBJUJAYMQAP-UHFFFAOYSA-N
XLogP3.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.00
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

2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylbutan-1-ol
CID 66327907
3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-3-methylpentan-1-ol
CID 106177835
N-(3,3-dimethylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 113457874
N-(1-chlorobutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327004
6-ethoxy-5-methyl-N-prop-2-ynylpyrimidin-4-amine
CID 66326862
methyl 2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]-2-methylpentanoate
CID 66326164
N-(1-chloro-4-methylpentan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327825
6-ethoxy-5-methyl-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 66325620
2-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propane-1,3-diol
CID 66324830
1-N-(6-ethoxy-5-methylpyrimidin-4-yl)propane-1,2-diamine
CID 66326356
N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327620
N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327619

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine (CID 66325154) is N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine is CCOc1ncnc(NC(C)(CC)CCl)c1C.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
The InChIKey is WJMJBJUJAYMQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-5-12(4,7-13)16-10-9(3)11(17-6-2)15-8-14-10/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine?
N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine has a molecular weight of 257.76 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-6-ethoxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 66325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).