N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine

C10H13ClIN3 — CID 114632036

IUPACN-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine
SMILESCC1(C)C(Cl)CC1Nc1ncc(I)cn1
InChIInChI=1S/C10H13ClIN3/c1-10(2)7(11)3-8(10)15-9-13-4-6(12)5-14-9/h4-5,7-8H,3H2,1-2H3,(H,13,14,15)
InChIKeyKAHNZHVSLFTTAR-UHFFFAOYSA-N
MW337.59 g/mol
LogP2.90
Rot. Bonds2

About N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine

N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine (PubChem CID 114632036) has the molecular formula C10H13ClIN3 and a molecular weight of 337.59 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine
PubChem CID114632036
Molecular FormulaC10H13ClIN3
Molecular Weight337.59 g/mol
Exact Mass336.98
IUPAC NameN-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine
SMILESCC1(C)C(Cl)CC1Nc1ncc(I)cn1
InChIInChI=1S/C10H13ClIN3/c1-10(2)7(11)3-8(10)15-9-13-4-6(12)5-14-9/h4-5,7-8H,3H2,1-2H3,(H,13,14,15)
InChIKeyKAHNZHVSLFTTAR-UHFFFAOYSA-N
XLogP2.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine?
The IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine (CID 114632036) is N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine is CC1(C)C(Cl)CC1Nc1ncc(I)cn1.
What is the InChIKey of N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine?
The InChIKey is KAHNZHVSLFTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3/c1-10(2)7(11)3-8(10)15-9-13-4-6(12)5-14-9/h4-5,7-8H,3H2,1-2H3,(H,13,14,15).
What are the key properties of N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine?
N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine has a molecular weight of 337.59 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 114632036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).