N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine

C13H22ClN3O — CID 107156240

IUPACN-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine
SMILESCCCOc1ccnc(NCC(Cl)CC(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-4-7-18-12-5-6-15-13(17-12)16-9-11(14)8-10(2)3/h5-6,10-11H,4,7-9H2,1-3H3,(H,15,16,17)
InChIKeyVACSICPRPFYOGL-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.33
Rot. Bonds8

About N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine

N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine (PubChem CID 107156240) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine
PubChem CID107156240
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine
SMILESCCCOc1ccnc(NCC(Cl)CC(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-4-7-18-12-5-6-15-13(17-12)16-9-11(14)8-10(2)3/h5-6,10-11H,4,7-9H2,1-3H3,(H,15,16,17)
InChIKeyVACSICPRPFYOGL-UHFFFAOYSA-N
XLogP3.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.33
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

3-methyl-1-N-(4-propoxypyrimidin-2-yl)butane-1,2-diamine
CID 112638691
N-(7-methyloctyl)-4-propoxypyrimidin-2-amine
CID 107816065
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-propoxypyrimidin-2-amine
CID 115975017
2-N,2-N-diethyl-1-N-(4-methoxypyrimidin-2-yl)-4-methylpentane-1,2-diamine
CID 56684317
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
N-(3-methylpentan-2-yl)-4-propoxypyrimidin-2-amine
CID 112637141
N-(3-methylbut-2-enyl)-4-propoxypyrimidin-2-amine
CID 106191641
4-butoxy-N-ethylpyrimidin-2-amine
CID 80865329
N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine
CID 107156071
N-(2,3-dimethylbutyl)-4-ethoxypyrimidin-2-amine
CID 112637900
3-[(4-propoxypyrimidin-2-yl)amino]butan-1-ol
CID 112638477
N-(1-chloro-4-methylpentan-3-yl)-4-propoxypyrimidin-2-amine
CID 106354270

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine?
The IUPAC name of N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine (CID 107156240) is N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine.
What is the SMILES notation for N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine?
The canonical SMILES for N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine is CCCOc1ccnc(NCC(Cl)CC(C)C)n1.
What is the InChIKey of N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine?
The InChIKey is VACSICPRPFYOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-7-18-12-5-6-15-13(17-12)16-9-11(14)8-10(2)3/h5-6,10-11H,4,7-9H2,1-3H3,(H,15,16,17).
What are the key properties of N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine?
N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylpentyl)-4-propoxypyrimidin-2-amine is sourced from PubChem (CID 107156240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).