N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine

C16H29N3O — CID 115975266

IUPACN-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine
SMILESCCCCCC(C)(C)CNc1nccc(OCCC)n1
InChIInChI=1S/C16H29N3O/c1-5-7-8-10-16(3,4)13-18-15-17-11-9-14(19-15)20-12-6-2/h9,11H,5-8,10,12-13H2,1-4H3,(H,17,18,19)
InChIKeyROMLQIHOTHAPMI-UHFFFAOYSA-N
MW279.43 g/mol
LogP4.28
Rot. Bonds10

About N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine

N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine (PubChem CID 115975266) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine
PubChem CID115975266
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC NameN-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine
SMILESCCCCCC(C)(C)CNc1nccc(OCCC)n1
InChIInChI=1S/C16H29N3O/c1-5-7-8-10-16(3,4)13-18-15-17-11-9-14(19-15)20-12-6-2/h9,11H,5-8,10,12-13H2,1-4H3,(H,17,18,19)
InChIKeyROMLQIHOTHAPMI-UHFFFAOYSA-N
XLogP4.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-ethylpyrimidin-2-amine
CID 80865329
2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide
CID 107547785
(4-heptoxypyrimidin-2-yl)hydrazine
CID 80910870
N-(3-methylbut-2-enyl)-4-propoxypyrimidin-2-amine
CID 106191641
N-(3-cyclopentylpropyl)-4-propoxypyrimidin-2-amine
CID 106012839
N-(7-methyloctyl)-4-propoxypyrimidin-2-amine
CID 107816065
3-methyl-1-N-(4-propoxypyrimidin-2-yl)butane-1,2-diamine
CID 112638691
N-[(5-ethylthiophen-2-yl)methyl]-4-propoxypyrimidin-2-amine
CID 106013343
4-ethoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 112636496
N-[(2-aminophenyl)methyl]-4-propoxypyrimidin-2-amine
CID 112638883
2-cyclopropyl-2-N-(4-propoxypyrimidin-2-yl)propane-1,2-diamine
CID 112638834
2-[2-(propylamino)pyrimidin-4-yl]oxyethanol
CID 80860272

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine?
The IUPAC name of N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine (CID 115975266) is N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine.
What is the SMILES notation for N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine?
The canonical SMILES for N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine is CCCCCC(C)(C)CNc1nccc(OCCC)n1.
What is the InChIKey of N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine?
The InChIKey is ROMLQIHOTHAPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-5-7-8-10-16(3,4)13-18-15-17-11-9-14(19-15)20-12-6-2/h9,11H,5-8,10,12-13H2,1-4H3,(H,17,18,19).
What are the key properties of N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine?
N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine has a molecular weight of 279.43 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylheptyl)-4-propoxypyrimidin-2-amine is sourced from PubChem (CID 115975266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).