2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine

C14H22ClN3 — CID 80951390

IUPAC2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine
SMILESCC1(C)CCN(c2cc(Cl)nc(C(C)(C)C)n2)C1
InChIInChI=1S/C14H22ClN3/c1-13(2,3)12-16-10(15)8-11(17-12)18-7-6-14(4,5)9-18/h8H,6-7,9H2,1-5H3
InChIKeyPXKKGKXPZDAUKU-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.66
Rot. Bonds1

About 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine

2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine (PubChem CID 80951390) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine
PubChem CID80951390
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine
SMILESCC1(C)CCN(c2cc(Cl)nc(C(C)(C)C)n2)C1
InChIInChI=1S/C14H22ClN3/c1-13(2,3)12-16-10(15)8-11(17-12)18-7-6-14(4,5)9-18/h8H,6-7,9H2,1-5H3
InChIKeyPXKKGKXPZDAUKU-UHFFFAOYSA-N
XLogP3.66
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine (CID 80951390) is 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine is CC1(C)CCN(c2cc(Cl)nc(C(C)(C)C)n2)C1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine?
The InChIKey is PXKKGKXPZDAUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-13(2,3)12-16-10(15)8-11(17-12)18-7-6-14(4,5)9-18/h8H,6-7,9H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine?
2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine has a molecular weight of 267.80 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(3,3-dimethylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 80951390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).