N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine

C8H11ClIN3 — CID 116649507

IUPACN-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCCC(CCl)Nc1ncc(I)cn1
InChIInChI=1S/C8H11ClIN3/c1-2-7(3-9)13-8-11-4-6(10)5-12-8/h4-5,7H,2-3H2,1H3,(H,11,12,13)
InChIKeyHYKNLAQQYUQSQA-UHFFFAOYSA-N
MW311.55 g/mol
LogP2.51
Rot. Bonds4

About N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine

N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine (PubChem CID 116649507) has the molecular formula C8H11ClIN3 and a molecular weight of 311.55 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine
PubChem CID116649507
Molecular FormulaC8H11ClIN3
Molecular Weight311.55 g/mol
Exact Mass310.97
IUPAC NameN-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCCC(CCl)Nc1ncc(I)cn1
InChIInChI=1S/C8H11ClIN3/c1-2-7(3-9)13-8-11-4-6(10)5-12-8/h4-5,7H,2-3H2,1H3,(H,11,12,13)
InChIKeyHYKNLAQQYUQSQA-UHFFFAOYSA-N
XLogP2.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.55
LogP ≤ 52.51
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'}

Analyze N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-5-iodopyrimidin-2-amine
CID 104839757
(2S)-1-[(5-iodopyrimidin-2-yl)amino]butan-2-ol
CID 130683912
5-iodo-N-pentan-2-ylpyrimidin-2-amine
CID 104840001
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-iodopyrimidin-2-amine
CID 106354463
N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine
CID 65030298
3,5-dichloro-N-(1-chlorobutan-2-yl)pyridin-2-amine
CID 65030297
5-fluoro-N-hexan-3-ylpyrimidin-2-amine
CID 115750039
3-N-(5-iodopyrimidin-2-yl)butane-1,3-diamine
CID 116649653
N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine
CID 116649597
(2S)-2-[(5-fluoropyrimidin-2-yl)amino]butan-1-ol
CID 127002281
N-[3-(chloromethyl)pentan-3-yl]-5-iodopyrimidin-2-amine
CID 116649532
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine?
The IUPAC name of N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine (CID 116649507) is N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine?
The canonical SMILES for N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine is CCC(CCl)Nc1ncc(I)cn1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine?
The InChIKey is HYKNLAQQYUQSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3/c1-2-7(3-9)13-8-11-4-6(10)5-12-8/h4-5,7H,2-3H2,1H3,(H,11,12,13).
What are the key properties of N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine?
N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine has a molecular weight of 311.55 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).