5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine

C10H13Cl2N3 — CID 105370757

IUPAC5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine
SMILESClCCC1CCN(c2ncncc2Cl)C1
InChIInChI=1S/C10H13Cl2N3/c11-3-1-8-2-4-15(6-8)10-9(12)5-13-7-14-10/h5,7-8H,1-4,6H2
InChIKeyNCNAZAHOZPWZSZ-UHFFFAOYSA-N
MW246.14 g/mol
LogP2.59
Rot. Bonds3

About 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine

5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine (PubChem CID 105370757) has the molecular formula C10H13Cl2N3 and a molecular weight of 246.14 g/mol. Its IUPAC name is 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine
PubChem CID105370757
Molecular FormulaC10H13Cl2N3
Molecular Weight246.14 g/mol
Exact Mass245.05
IUPAC Name5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine
SMILESClCCC1CCN(c2ncncc2Cl)C1
InChIInChI=1S/C10H13Cl2N3/c11-3-1-8-2-4-15(6-8)10-9(12)5-13-7-14-10/h5,7-8H,1-4,6H2
InChIKeyNCNAZAHOZPWZSZ-UHFFFAOYSA-N
XLogP2.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.59
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-[1-(5-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 105370226
5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine
CID 66320965
5-chloro-4-[4-(2-chloroethoxy)piperidin-1-yl]pyrimidine
CID 105370712
1-(5-chloropyrimidin-4-yl)-3-methylpiperidin-4-ol
CID 105370258
4-[3-(2-chloroethyl)pyrrolidin-1-yl]quinazoline
CID 114800924
3-bromo-5-chloro-2-[3-(2-chloroethyl)pyrrolidin-1-yl]pyridine
CID 114838653
3-bromo-2-[3-(2-chloroethyl)pyrrolidin-1-yl]-5-methylpyridine
CID 105368810
1-(5-chloropyrimidin-4-yl)azepane;hydrochloride
CID 172880685
4-[4-(2-chloroethyl)piperidin-1-yl]pyrimidine
CID 131015455
2-[1-(2-amino-5-chloropyrimidin-4-yl)pyrrolidin-3-yl]ethanol
CID 114802870
4-[3-(2-chloroethyl)piperidin-1-yl]quinazoline
CID 63389905
methyl 1-(5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 105370413

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine (CID 105370757) is 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine is ClCCC1CCN(c2ncncc2Cl)C1.
What is the InChIKey of 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine?
The InChIKey is NCNAZAHOZPWZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3/c11-3-1-8-2-4-15(6-8)10-9(12)5-13-7-14-10/h5,7-8H,1-4,6H2.
What are the key properties of 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine?
5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine has a molecular weight of 246.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(2-chloroethyl)pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 105370757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).