4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine

C12H18ClN3 — CID 80664010

IUPAC4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine
SMILESCc1cc(Cl)nc(CN2CCC(C)(C)C2)n1
InChIInChI=1S/C12H18ClN3/c1-9-6-10(13)15-11(14-9)7-16-5-4-12(2,3)8-16/h6H,4-5,7-8H2,1-3H3
InChIKeyALTKSVFEGDHXMZ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.67
Rot. Bonds2

About 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine

4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine (PubChem CID 80664010) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine
PubChem CID80664010
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine
SMILESCc1cc(Cl)nc(CN2CCC(C)(C)C2)n1
InChIInChI=1S/C12H18ClN3/c1-9-6-10(13)15-11(14-9)7-16-5-4-12(2,3)8-16/h6H,4-5,7-8H2,1-3H3
InChIKeyALTKSVFEGDHXMZ-UHFFFAOYSA-N
XLogP2.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine (CID 80664010) is 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine is Cc1cc(Cl)nc(CN2CCC(C)(C)C2)n1.
What is the InChIKey of 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine?
The InChIKey is ALTKSVFEGDHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9-6-10(13)15-11(14-9)7-16-5-4-12(2,3)8-16/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine?
4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine has a molecular weight of 239.75 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-6-methylpyrimidine is sourced from PubChem (CID 80664010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).