4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine

C13H20ClN3 — CID 55032752

IUPAC4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(N2CCCC2C)c(CCl)n1
InChIInChI=1S/C13H20ClN3/c1-9(2)13-15-8-12(11(7-14)16-13)17-6-4-5-10(17)3/h8-10H,4-7H2,1-3H3
InChIKeyWZKOTPXEOCKYRD-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.33
Rot. Bonds3

About 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine

4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine (PubChem CID 55032752) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
PubChem CID55032752
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(N2CCCC2C)c(CCl)n1
InChIInChI=1S/C13H20ClN3/c1-9(2)13-15-8-12(11(7-14)16-13)17-6-4-5-10(17)3/h8-10H,4-7H2,1-3H3
InChIKeyWZKOTPXEOCKYRD-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

CID 62086377
CID 62086377
CID 62088161
CID 62088161
CID 62088881
CID 62088881
CID 62089059
CID 62089059
CID 62089060
CID 62089060
CID 64586834
CID 64586834
CID 65536189
CID 65536189
CID 65536773
CID 65536773
CID 65537740
CID 65537740
CID 102786077
CID 102786077
CID 116316705
CID 116316705
CID 53878630
CID 53878630

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine (CID 55032752) is 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine is CC(C)c1ncc(N2CCCC2C)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
The InChIKey is WZKOTPXEOCKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-9(2)13-15-8-12(11(7-14)16-13)17-6-4-5-10(17)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine?
4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine has a molecular weight of 253.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2-methylpyrrolidin-1-yl)-2-propan-2-ylpyrimidine is sourced from PubChem (CID 55032752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).