3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile

C15H15ClN4 — CID 115914801

IUPAC3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C15H15ClN4/c1-11(8-9-17)20(2)14-10-13(16)18-15(19-14)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3
InChIKeyBZDXKUGIKIFHRT-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.54
Rot. Bonds4

About 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile

3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile (PubChem CID 115914801) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile
PubChem CID115914801
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)c1cc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C15H15ClN4/c1-11(8-9-17)20(2)14-10-13(16)18-15(19-14)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3
InChIKeyBZDXKUGIKIFHRT-UHFFFAOYSA-N
XLogP3.54
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-ethyl-N-methyl-2-phenylpyrimidin-4-amine
CID 112559630
6-chloro-N,N-diethyl-2-phenylpyrimidin-4-amine
CID 796090
N'-(6-chloro-2-phenylpyrimidin-4-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 115914818
3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile
CID 63228370
N'-(6-chloro-2-phenylpyrimidin-4-yl)-N,N,N'-trimethylpropane-1,3-diamine
CID 115914819
6-chloro-N-(cyclopropylmethyl)-2-phenyl-N-propan-2-ylpyrimidin-4-amine
CID 115914744
3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 106917420
6-N-ethyl-4-N-methyl-2-phenyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 115915212
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475
4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-2-phenylpyrimidine-4,6-diamine
CID 115915445
2-[butan-2-yl(methyl)amino]quinoline-4-carbonitrile
CID 63885462

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile (CID 115914801) is 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile is CC(CC#N)N(C)c1cc(Cl)nc(-c2ccccc2)n1.
What is the InChIKey of 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile?
The InChIKey is BZDXKUGIKIFHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c1-11(8-9-17)20(2)14-10-13(16)18-15(19-14)12-6-4-3-5-7-12/h3-7,10-11H,8H2,1-2H3.
What are the key properties of 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile?
3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile has a molecular weight of 286.77 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile is sourced from PubChem (CID 115914801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).