N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine

C9H13BrIN3 — CID 116649597

IUPACN-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCC(CBr)C(C)Nc1ncc(I)cn1
InChIInChI=1S/C9H13BrIN3/c1-6(3-10)7(2)14-9-12-4-8(11)5-13-9/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyVFFNESFZGXUJFR-UHFFFAOYSA-N
MW370.03 g/mol
LogP2.91
Rot. Bonds4

About N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine

N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine (PubChem CID 116649597) has the molecular formula C9H13BrIN3 and a molecular weight of 370.03 g/mol. Its IUPAC name is N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine
PubChem CID116649597
Molecular FormulaC9H13BrIN3
Molecular Weight370.03 g/mol
Exact Mass368.93
IUPAC NameN-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCC(CBr)C(C)Nc1ncc(I)cn1
InChIInChI=1S/C9H13BrIN3/c1-6(3-10)7(2)14-9-12-4-8(11)5-13-9/h4-7H,3H2,1-2H3,(H,12,13,14)
InChIKeyVFFNESFZGXUJFR-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.03
LogP ≤ 52.91
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

N-butan-2-yl-5-iodopyrimidin-2-amine
CID 104839757
5-iodo-N-pentan-2-ylpyrimidin-2-amine
CID 104840001
3-N-(5-iodopyrimidin-2-yl)butane-1,3-diamine
CID 116649653
N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine
CID 127006742
N-(1-chlorobutan-2-yl)-5-iodopyrimidin-2-amine
CID 116649507
5-iodo-N-(3-methylbutyl)pyrimidin-2-amine
CID 115620521
5-iodo-N-(3-methyl-2-propan-2-ylbutyl)pyrimidin-2-amine
CID 102907842
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-5-iodopyrimidin-2-amine
CID 104844066
N-(1-cyclohexylethyl)-5-iodopyrimidin-2-amine
CID 116648402
N-[1-(4-aminophenyl)ethyl]-5-iodopyrimidin-2-amine
CID 116648717
5-iodo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrimidin-2-amine
CID 104844331
N-(1-bromopropan-2-yl)-5-iodo-N-methylpyrimidin-2-amine
CID 116649589

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
The IUPAC name of N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine (CID 116649597) is N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
The canonical SMILES for N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine is CC(CBr)C(C)Nc1ncc(I)cn1.
What is the InChIKey of N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
The InChIKey is VFFNESFZGXUJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrIN3/c1-6(3-10)7(2)14-9-12-4-8(11)5-13-9/h4-7H,3H2,1-2H3,(H,12,13,14).
What are the key properties of N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine?
N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine has a molecular weight of 370.03 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylbutan-2-yl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 116649597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).