2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine

C14H22ClN3O — CID 112635563

IUPAC2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCCC2CCCCl)n1
InChIInChI=1S/C14H22ClN3O/c1-3-19-13-10-11(2)16-14(17-13)18-9-5-7-12(18)6-4-8-15/h10,12H,3-9H2,1-2H3
InChIKeyNRHZQEBUAWBHIF-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine

2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine (PubChem CID 112635563) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
PubChem CID112635563
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
SMILESCCOc1cc(C)nc(N2CCCC2CCCCl)n1
InChIInChI=1S/C14H22ClN3O/c1-3-19-13-10-11(2)16-14(17-13)18-9-5-7-12(18)6-4-8-15/h10,12H,3-9H2,1-2H3
InChIKeyNRHZQEBUAWBHIF-UHFFFAOYSA-N
XLogP3.17
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromopropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635765
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-methyl-6-propan-2-yloxypyrimidine
CID 115973852
2-[2-(2-chloroethyl)piperidin-1-yl]-4-methyl-6-propoxypyrimidine
CID 115973842
2-[2-(bromomethyl)piperidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635723
2-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-2-yl]acetic acid
CID 115972951
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
CID 63390254
3-[2-(3-chloropropyl)pyrrolidin-1-yl]-5,6-dimethyl-1,2,4-triazine
CID 114787780
4-[2-(chloromethyl)pyrrolidin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 66331103
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-3-amine
CID 112634785
2-[3-(chloromethyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine
CID 112635557
1-[1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanamine
CID 112635132
7-[2-(3-chloropropyl)pyrrolidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 63389962

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The IUPAC name of 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine (CID 112635563) is 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine.
What is the SMILES notation for 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The canonical SMILES for 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine is CCOc1cc(C)nc(N2CCCC2CCCCl)n1.
What is the InChIKey of 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
The InChIKey is NRHZQEBUAWBHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-3-19-13-10-11(2)16-14(17-13)18-9-5-7-12(18)6-4-8-15/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine?
2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine has a molecular weight of 283.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-ethoxy-6-methylpyrimidine is sourced from PubChem (CID 112635563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).