2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile

C20H16ClN7O2 — CID 159566595

IUPAC2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(c1nccc(C#N)n1)C2.N#Cc1ccnc(Cl)n1
InChIInChI=1S/C15H14N4O2.C5H2ClN3/c1-20-13-5-10-8-19(9-11(10)6-14(13)21-2)15-17-4-3-12(7-16)18-15;6-5-8-2-1-4(3-7)9-5/h3-6H,8-9H2,1-2H3;1-2H
InChIKeyMHGUSJFTMAOBIY-UHFFFAOYSA-N
MW421.85 g/mol
LogP2.89
Rot. Bonds3

About 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile

2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile (PubChem CID 159566595) has the molecular formula C20H16ClN7O2 and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile
PubChem CID159566595
Molecular FormulaC20H16ClN7O2
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(c1nccc(C#N)n1)C2.N#Cc1ccnc(Cl)n1
InChIInChI=1S/C15H14N4O2.C5H2ClN3/c1-20-13-5-10-8-19(9-11(10)6-14(13)21-2)15-17-4-3-12(7-16)18-15;6-5-8-2-1-4(3-7)9-5/h3-6H,8-9H2,1-2H3;1-2H
InChIKeyMHGUSJFTMAOBIY-UHFFFAOYSA-N
XLogP2.89
TPSA120.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile (CID 159566595) is 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile is COc1cc2c(cc1OC)CN(c1nccc(C#N)n1)C2.N#Cc1ccnc(Cl)n1.
What is the InChIKey of 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile?
The InChIKey is MHGUSJFTMAOBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2.C5H2ClN3/c1-20-13-5-10-8-19(9-11(10)6-14(13)21-2)15-17-4-3-12(7-16)18-15;6-5-8-2-1-4(3-7)9-5/h3-6H,8-9H2,1-2H3;1-2H.
What are the key properties of 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile?
2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile has a molecular weight of 421.85 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidine-4-carbonitrile;2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 159566595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).