N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine

C11H17ClIN3 — CID 106252724

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine
SMILESCCC(CC)(CCl)CNc1ncncc1I
InChIInChI=1S/C11H17ClIN3/c1-3-11(4-2,6-12)7-15-10-9(13)5-14-8-16-10/h5,8H,3-4,6-7H2,1-2H3,(H,14,15,16)
InChIKeyNESNPANGNFLZLD-UHFFFAOYSA-N
MW353.64 g/mol
LogP3.54
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine

N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine (PubChem CID 106252724) has the molecular formula C11H17ClIN3 and a molecular weight of 353.64 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine
PubChem CID106252724
Molecular FormulaC11H17ClIN3
Molecular Weight353.64 g/mol
Exact Mass353.02
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine
SMILESCCC(CC)(CCl)CNc1ncncc1I
InChIInChI=1S/C11H17ClIN3/c1-3-11(4-2,6-12)7-15-10-9(13)5-14-8-16-10/h5,8H,3-4,6-7H2,1-2H3,(H,14,15,16)
InChIKeyNESNPANGNFLZLD-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-(3-methylpentan-3-yl)pyrimidin-4-amine
CID 106329415
N-butyl-5-iodopyrimidin-4-amine
CID 65418648
3-[(5-iodopyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 106278251
N-[2-(chloromethyl)-2-ethylbutyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 106252993
3-[(5-iodopyrimidin-4-yl)amino]propan-1-ol
CID 66340103
N-[2-(chloromethyl)-2-ethylbutyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 114164376
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]pyrimidine-5-carboxylic acid
CID 114214902
5-iodo-N-pentan-3-ylpyrimidin-4-amine
CID 65417577
N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine
CID 106252780
N-[2-(chloromethyl)-2-ethylbutyl]-3-ethoxypyridin-2-amine
CID 106252954
N-[[2-(chloromethyl)cyclopentyl]methyl]-5-iodopyrimidin-4-amine
CID 66318483
N-(4-chlorobutan-2-yl)-5-iodopyrimidin-4-amine
CID 83187749

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine (CID 106252724) is N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine is CCC(CC)(CCl)CNc1ncncc1I.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine?
The InChIKey is NESNPANGNFLZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClIN3/c1-3-11(4-2,6-12)7-15-10-9(13)5-14-8-16-10/h5,8H,3-4,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine?
N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine has a molecular weight of 353.64 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine is sourced from PubChem (CID 106252724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).