4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine

C12H16ClN3O — CID 133465338

IUPAC4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine
SMILESC=CCOC1CCN(c2cc(Cl)nc(C)n2)C1
InChIInChI=1S/C12H16ClN3O/c1-3-6-17-10-4-5-16(8-10)12-7-11(13)14-9(2)15-12/h3,7,10H,1,4-6,8H2,2H3
InChIKeyIECPQIWNCZDXEK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.22
Rot. Bonds4

About 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine

4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine (PubChem CID 133465338) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine
PubChem CID133465338
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine
SMILESC=CCOC1CCN(c2cc(Cl)nc(C)n2)C1
InChIInChI=1S/C12H16ClN3O/c1-3-6-17-10-4-5-16(8-10)12-7-11(13)14-9(2)15-12/h3,7,10H,1,4-6,8H2,2H3
InChIKeyIECPQIWNCZDXEK-UHFFFAOYSA-N
XLogP2.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine?
The IUPAC name of 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine (CID 133465338) is 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine?
The canonical SMILES for 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine is C=CCOC1CCN(c2cc(Cl)nc(C)n2)C1.
What is the InChIKey of 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine?
The InChIKey is IECPQIWNCZDXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-6-17-10-4-5-16(8-10)12-7-11(13)14-9(2)15-12/h3,7,10H,1,4-6,8H2,2H3.
What are the key properties of 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine?
4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine has a molecular weight of 253.73 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 133465338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).