4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine

C14H22ClN3 — CID 114215543

IUPAC4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine
SMILESCc1ncc(CCl)c(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C14H22ClN3/c1-10-16-8-11(7-15)13(17-10)18-6-5-12(9-18)14(2,3)4/h8,12H,5-7,9H2,1-4H3
InChIKeySGOOMBCJSXZLBH-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.40
Rot. Bonds2

About 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine

4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine (PubChem CID 114215543) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine
PubChem CID114215543
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine
SMILESCc1ncc(CCl)c(N2CCC(C(C)(C)C)C2)n1
InChIInChI=1S/C14H22ClN3/c1-10-16-8-11(7-15)13(17-10)18-6-5-12(9-18)14(2,3)4/h8,12H,5-7,9H2,1-4H3
InChIKeySGOOMBCJSXZLBH-UHFFFAOYSA-N
XLogP3.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylpyrrolidin-1-yl)-3-(chloromethyl)-4,6-dimethylpyridine
CID 113418487
[1-(3-tert-butylpyrrolidin-1-yl)isoquinolin-4-yl]methanol
CID 106768401
1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
CID 50979976
N-methyl-1-[2-methyl-4-(4-methylsulfanylpiperidin-1-yl)pyrimidin-5-yl]methanamine
CID 114238187
[2-(3-tert-butylpyrrolidin-1-yl)-5-chloro-4-pyridinyl]methanol
CID 114920499
4-(3-tert-butylpyrrolidin-1-yl)-2-chloro-6-methylpyrimidin-5-amine
CID 114043961
1-[2-(3-tert-butylpyrrolidin-1-yl)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114927093
5-bromo-2-(3-tert-butylpyrrolidin-1-yl)-3-fluoropyridine
CID 104925342
1-(5-ethyl-2-methylpyrimidin-4-yl)-4-methylazepane
CID 135092676
5-(chloromethyl)-4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 83184569
4-(3-tert-butylpyrrolidin-1-yl)-2-chloro-6-ethylthieno[2,3-d]pyrimidine
CID 103322436
4-(4-tert-butylpiperidin-1-yl)-6-chloro-2,5-dimethylpyrimidine
CID 55230084

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine?
The IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine (CID 114215543) is 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine.
What is the SMILES notation for 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine?
The canonical SMILES for 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine is Cc1ncc(CCl)c(N2CCC(C(C)(C)C)C2)n1.
What is the InChIKey of 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine?
The InChIKey is SGOOMBCJSXZLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-10-16-8-11(7-15)13(17-10)18-6-5-12(9-18)14(2,3)4/h8,12H,5-7,9H2,1-4H3.
What are the key properties of 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine?
4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine has a molecular weight of 267.80 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrrolidin-1-yl)-5-(chloromethyl)-2-methylpyrimidine is sourced from PubChem (CID 114215543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).