4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile

C12H10Br2Cl2N4 — CID 90819852

IUPAC4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile
SMILESCC1CCCN1c1nc(C#N)nc(Cl)c1C(Br)=C(Cl)Br
InChIInChI=1S/C12H10Br2Cl2N4/c1-6-3-2-4-20(6)12-8(9(13)10(14)15)11(16)18-7(5-17)19-12/h6H,2-4H2,1H3
InChIKeyOPTRRVAMXCYEPA-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.65
Rot. Bonds2

About 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile

4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile (PubChem CID 90819852) has the molecular formula C12H10Br2Cl2N4 and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile
PubChem CID90819852
Molecular FormulaC12H10Br2Cl2N4
Molecular Weight440.95 g/mol
Exact Mass437.86
IUPAC Name4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile
SMILESCC1CCCN1c1nc(C#N)nc(Cl)c1C(Br)=C(Cl)Br
InChIInChI=1S/C12H10Br2Cl2N4/c1-6-3-2-4-20(6)12-8(9(13)10(14)15)11(16)18-7(5-17)19-12/h6H,2-4H2,1H3
InChIKeyOPTRRVAMXCYEPA-UHFFFAOYSA-N
XLogP4.65
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile (CID 90819852) is 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile is CC1CCCN1c1nc(C#N)nc(Cl)c1C(Br)=C(Cl)Br.
What is the InChIKey of 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile?
The InChIKey is OPTRRVAMXCYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2Cl2N4/c1-6-3-2-4-20(6)12-8(9(13)10(14)15)11(16)18-7(5-17)19-12/h6H,2-4H2,1H3.
What are the key properties of 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile?
4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile has a molecular weight of 440.95 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1,2-dibromo-2-chloroethenyl)-6-(2-methylpyrrolidin-1-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 90819852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).