3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile

C9H11ClN4 — CID 63228370

IUPAC3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1cc(Cl)ncn1
InChIInChI=1S/C9H11ClN4/c1-7(3-4-11)14(2)9-5-8(10)12-6-13-9/h5-7H,3H2,1-2H3
InChIKeyYWDFHLZXJUQSRM-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.87
Rot. Bonds3

About 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile

3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile (PubChem CID 63228370) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile
PubChem CID63228370
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1cc(Cl)ncn1
InChIInChI=1S/C9H11ClN4/c1-7(3-4-11)14(2)9-5-8(10)12-6-13-9/h5-7H,3H2,1-2H3
InChIKeyYWDFHLZXJUQSRM-UHFFFAOYSA-N
XLogP1.87
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile (CID 63228370) is 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile is CC(CC#N)N(C)c1cc(Cl)ncn1.
What is the InChIKey of 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile?
The InChIKey is YWDFHLZXJUQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c1-7(3-4-11)14(2)9-5-8(10)12-6-13-9/h5-7H,3H2,1-2H3.
What are the key properties of 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile?
3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile has a molecular weight of 210.67 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile is sourced from PubChem (CID 63228370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).