6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine

C13H22ClN3 — CID 103463567

IUPAC6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine
SMILESCCC(C)(C)CNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C13H22ClN3/c1-6-13(4,5)7-15-12-10(9(2)3)11(14)16-8-17-12/h8-9H,6-7H2,1-5H3,(H,15,16,17)
InChIKeyCIHROYIFGOPRFC-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.10
Rot. Bonds5

About 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine

6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine (PubChem CID 103463567) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine
PubChem CID103463567
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine
SMILESCCC(C)(C)CNc1ncnc(Cl)c1C(C)C
InChIInChI=1S/C13H22ClN3/c1-6-13(4,5)7-15-12-10(9(2)3)11(14)16-8-17-12/h8-9H,6-7H2,1-5H3,(H,15,16,17)
InChIKeyCIHROYIFGOPRFC-UHFFFAOYSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine (CID 103463567) is 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine is CCC(C)(C)CNc1ncnc(Cl)c1C(C)C.
What is the InChIKey of 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is CIHROYIFGOPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-6-13(4,5)7-15-12-10(9(2)3)11(14)16-8-17-12/h8-9H,6-7H2,1-5H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine?
6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 255.79 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,2-dimethylbutyl)-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 103463567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).