4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride

C9H13Cl2N3 — CID 21245788

IUPAC4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride
SMILESCl.ClCc1cc(N2CCCC2)ncn1
InChIInChI=1S/C9H12ClN3.ClH/c10-6-8-5-9(12-7-11-8)13-3-1-2-4-13;/h5,7H,1-4,6H2;1H
InChIKeyVOHWWJNEEDPTTE-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.24
Rot. Bonds2

About 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride

4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride (PubChem CID 21245788) has the molecular formula C9H13Cl2N3 and a molecular weight of 234.13 g/mol. Its IUPAC name is 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride
PubChem CID21245788
Molecular FormulaC9H13Cl2N3
Molecular Weight234.13 g/mol
Exact Mass233.05
IUPAC Name4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride
SMILESCl.ClCc1cc(N2CCCC2)ncn1
InChIInChI=1S/C9H12ClN3.ClH/c10-6-8-5-9(12-7-11-8)13-3-1-2-4-13;/h5,7H,1-4,6H2;1H
InChIKeyVOHWWJNEEDPTTE-UHFFFAOYSA-N
XLogP2.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.24
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

1-(6-piperidin-1-ylpyrimidin-4-yl)azepane
CID 112856077
N-methyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)methanamine
CID 83878191
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
4-[4-(chloromethyl)piperidin-1-yl]-6-ethylpyrimidine
CID 63390468
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
1-(6-piperidin-1-ylpyrimidin-4-yl)azetidin-3-amine
CID 174573496
4-[4-(cyclohexen-1-yl)butyl]-6-piperidin-1-ylpyrimidine
CID 170209728
1-[6-(2-pyrrolidin-2-ylethyl)pyrimidin-4-yl]azepane
CID 110271314
1-[6-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrimidin-4-yl]azepane
CID 95846346
4-(4-pyrimidin-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112855694
5-methyl-3-[[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 166600931
4-(4-propan-2-ylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 122282402

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride?
The IUPAC name of 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride (CID 21245788) is 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride is Cl.ClCc1cc(N2CCCC2)ncn1.
What is the InChIKey of 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride?
The InChIKey is VOHWWJNEEDPTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3.ClH/c10-6-8-5-9(12-7-11-8)13-3-1-2-4-13;/h5,7H,1-4,6H2;1H.
What are the key properties of 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride?
4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride has a molecular weight of 234.13 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-pyrrolidin-1-ylpyrimidine;hydrochloride is sourced from PubChem (CID 21245788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).