4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole

C16H16ClN3 — CID 126705626

IUPAC4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole
SMILESCc1cc(-c2cc(Cl)c3c(c2)CN(C2CC2)C3)ncn1
InChIInChI=1S/C16H16ClN3/c1-10-4-16(19-9-18-10)11-5-12-7-20(13-2-3-13)8-14(12)15(17)6-11/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyQCYRXFSFOIEVAT-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.58
Rot. Bonds2

About 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole

4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole (PubChem CID 126705626) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole
PubChem CID126705626
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole
SMILESCc1cc(-c2cc(Cl)c3c(c2)CN(C2CC2)C3)ncn1
InChIInChI=1S/C16H16ClN3/c1-10-4-16(19-9-18-10)11-5-12-7-20(13-2-3-13)8-14(12)15(17)6-11/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyQCYRXFSFOIEVAT-UHFFFAOYSA-N
XLogP3.58
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole (CID 126705626) is 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole is Cc1cc(-c2cc(Cl)c3c(c2)CN(C2CC2)C3)ncn1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is QCYRXFSFOIEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-10-4-16(19-9-18-10)11-5-12-7-20(13-2-3-13)8-14(12)15(17)6-11/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole?
4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 285.78 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-(6-methylpyrimidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 126705626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).