2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile

C15H16N4O — CID 107553157

IUPAC2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(OCCCNCc2ccccc2)n1
InChIInChI=1S/C15H16N4O/c16-11-14-7-9-18-15(19-14)20-10-4-8-17-12-13-5-2-1-3-6-13/h1-3,5-7,9,17H,4,8,10,12H2
InChIKeyCSKALUAHJFRJBI-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.91
Rot. Bonds7

About 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile

2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile (PubChem CID 107553157) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
PubChem CID107553157
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(OCCCNCc2ccccc2)n1
InChIInChI=1S/C15H16N4O/c16-11-14-7-9-18-15(19-14)20-10-4-8-17-12-13-5-2-1-3-6-13/h1-3,5-7,9,17H,4,8,10,12H2
InChIKeyCSKALUAHJFRJBI-UHFFFAOYSA-N
XLogP1.91
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(methylamino)ethoxy]pyrimidine-4-carbonitrile
CID 107553088
2-[2-(propan-2-ylamino)ethoxy]pyrimidine-4-carbonitrile
CID 107553105
2-hexoxypyrimidine-4-carbonitrile
CID 107545762
N-benzyl-3-(5-iodopyrimidin-2-yl)oxypropan-1-amine
CID 114783146
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-benzyl-3-(1,3,4-thiadiazol-2-yloxy)propan-1-amine
CID 114783212
N-benzyl-3-(5-bromo-4-methoxypyrimidin-2-yl)oxypropan-1-amine
CID 106999618
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
2-ethoxypyrimidine-4-carbonitrile
CID 107545589
5-[3-(benzylamino)propoxy]-1,3-dimethylpyrazole-4-carbonitrile
CID 114783136
N-benzyl-3-(1,3-thiazol-2-yloxy)propan-1-amine
CID 114783181
N-benzyl-3-[(6-ethoxy-2-pyridinyl)oxy]propan-1-amine
CID 114783211

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile (CID 107553157) is 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile is N#Cc1ccnc(OCCCNCc2ccccc2)n1.
What is the InChIKey of 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile?
The InChIKey is CSKALUAHJFRJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-11-14-7-9-18-15(19-14)20-10-4-8-17-12-13-5-2-1-3-6-13/h1-3,5-7,9,17H,4,8,10,12H2.
What are the key properties of 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile?
2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)propoxy]pyrimidine-4-carbonitrile is sourced from PubChem (CID 107553157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).