2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine

C13H22ClN3 — CID 79076093

IUPAC2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine
SMILESCCCCCCC(C)Nc1nc(Cl)ncc1C
InChIInChI=1S/C13H22ClN3/c1-4-5-6-7-8-11(3)16-12-10(2)9-15-13(14)17-12/h9,11H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyHIJXLKUHHSONIF-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.21
Rot. Bonds7

About 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine

2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine (PubChem CID 79076093) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine
PubChem CID79076093
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine
SMILESCCCCCCC(C)Nc1nc(Cl)ncc1C
InChIInChI=1S/C13H22ClN3/c1-4-5-6-7-8-11(3)16-12-10(2)9-15-13(14)17-12/h9,11H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyHIJXLKUHHSONIF-UHFFFAOYSA-N
XLogP4.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-heptan-2-yl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80803176
3,6-dimethyl-N-octan-2-ylpyrazin-2-amine
CID 65417975
2-chloro-5-methyl-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 79075572
2-chloro-N-hex-1-yn-3-yl-5-methylpyrimidin-4-amine
CID 106232841
4-N-(2,5-dichloropyrimidin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79633492
3-bromo-5-methyl-N-octan-2-ylpyridin-2-amine
CID 105366826
3,6-dichloro-N-hexan-2-yl-1,2,4-triazin-5-amine
CID 81037998
6-N,5-dimethyl-4-N-octan-2-ylpyrimidine-4,6-diamine
CID 80800865
3-chloro-N-octan-2-yl-5-(trifluoromethyl)pyridin-2-amine
CID 63540407
5-chloro-6-(heptan-2-ylamino)pyridine-3-carboxylic acid
CID 55224530
N-heptan-2-yl-5,6-dimethylpyrazin-2-amine
CID 114475537
5-iodo-N-octan-2-ylpyrimidin-4-amine
CID 66340775

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine (CID 79076093) is 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine is CCCCCCC(C)Nc1nc(Cl)ncc1C.
What is the InChIKey of 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine?
The InChIKey is HIJXLKUHHSONIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-4-5-6-7-8-11(3)16-12-10(2)9-15-13(14)17-12/h9,11H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine?
2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine has a molecular weight of 255.79 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-octan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 79076093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).