5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine

C15H13ClN2O2 — CID 139451057

IUPAC5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine
SMILESCc1nc(C2CC2)ncc1-c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H13ClN2O2/c1-8-11(6-17-15(18-8)9-2-3-9)10-4-13-14(5-12(10)16)20-7-19-13/h4-6,9H,2-3,7H2,1H3
InChIKeySWXGQDMOCAQQJX-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.71
Rot. Bonds2

About 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine

5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine (PubChem CID 139451057) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine.

Molecular Properties

Compound Name5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine
PubChem CID139451057
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine
SMILESCc1nc(C2CC2)ncc1-c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H13ClN2O2/c1-8-11(6-17-15(18-8)9-2-3-9)10-4-13-14(5-12(10)16)20-7-19-13/h4-6,9H,2-3,7H2,1H3
InChIKeySWXGQDMOCAQQJX-UHFFFAOYSA-N
XLogP3.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine?
The IUPAC name of 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine (CID 139451057) is 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine.
What is the SMILES notation for 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine?
The canonical SMILES for 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine is Cc1nc(C2CC2)ncc1-c1cc2c(cc1Cl)OCO2.
What is the InChIKey of 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine?
The InChIKey is SWXGQDMOCAQQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-8-11(6-17-15(18-8)9-2-3-9)10-4-13-14(5-12(10)16)20-7-19-13/h4-6,9H,2-3,7H2,1H3.
What are the key properties of 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine?
5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine has a molecular weight of 288.73 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1,3-benzodioxol-5-yl)-2-cyclopropyl-4-methylpyrimidine is sourced from PubChem (CID 139451057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).