N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine

C17H22ClN3 — CID 80973830

IUPACN-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1N(C)Cc1ccccc1
InChIInChI=1S/C17H22ClN3/c1-12-14(18)19-16(17(2,3)4)20-15(12)21(5)11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3
InChIKeyZQWMMLGOSDKNEA-UHFFFAOYSA-N
MW303.84 g/mol
LogP4.37
Rot. Bonds3

About N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine

N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine (PubChem CID 80973830) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine
PubChem CID80973830
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC NameN-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1N(C)Cc1ccccc1
InChIInChI=1S/C17H22ClN3/c1-12-14(18)19-16(17(2,3)4)20-15(12)21(5)11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3
InChIKeyZQWMMLGOSDKNEA-UHFFFAOYSA-N
XLogP4.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine?
The IUPAC name of N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine (CID 80973830) is N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine?
The InChIKey is ZQWMMLGOSDKNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-12-14(18)19-16(17(2,3)4)20-15(12)21(5)11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3.
What are the key properties of N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine?
N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine has a molecular weight of 303.84 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 80973830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).