4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine

C13H20ClN3 — CID 63390191

IUPAC4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
SMILESCc1cc(N2CCC(CCl)C2)nc(C(C)C)n1
InChIInChI=1S/C13H20ClN3/c1-9(2)13-15-10(3)6-12(16-13)17-5-4-11(7-14)8-17/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyDRHIAXSWVITBOK-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.97
Rot. Bonds3

About 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine

4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine (PubChem CID 63390191) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
PubChem CID63390191
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
SMILESCc1cc(N2CCC(CCl)C2)nc(C(C)C)n1
InChIInChI=1S/C13H20ClN3/c1-9(2)13-15-10(3)6-12(16-13)17-5-4-11(7-14)8-17/h6,9,11H,4-5,7-8H2,1-3H3
InChIKeyDRHIAXSWVITBOK-UHFFFAOYSA-N
XLogP2.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.97
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

4-(3-bromopyrrolidin-1-yl)-6-methyl-2-propan-2-ylpyrimidine
CID 80667644
4-[[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]methyl]morpholine
CID 133322391
[1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 71634268
methyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 112731117
2,6-dimethyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)morpholine
CID 4317583
[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 97162738
4-[3-(bromomethyl)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
CID 80679967
ethyl 1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 60651536
3-[methyl-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]amino]propan-1-ol
CID 133315366
2-methyl-N-[1-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperidin-3-yl]propanamide
CID 133354611
4-methyl-2-propan-2-yl-6-(4-pyrrolidin-2-ylpiperidin-1-yl)pyrimidine
CID 63257362
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)morpholine-2-carbothioamide
CID 79681577

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine (CID 63390191) is 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine is Cc1cc(N2CCC(CCl)C2)nc(C(C)C)n1.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
The InChIKey is DRHIAXSWVITBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9(2)13-15-10(3)6-12(16-13)17-5-4-11(7-14)8-17/h6,9,11H,4-5,7-8H2,1-3H3.
What are the key properties of 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine has a molecular weight of 253.78 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidin-1-yl]-6-methyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 63390191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).