3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile

C10H14N4O2 — CID 115354838

IUPAC3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile
SMILESCOc1cc(OC)nc(N(C)CCC#N)n1
InChIInChI=1S/C10H14N4O2/c1-14(6-4-5-11)10-12-8(15-2)7-9(13-10)16-3/h7H,4,6H2,1-3H3
InChIKeyNUBSXIWGNZVRSJ-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.84
Rot. Bonds5

About 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile

3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile (PubChem CID 115354838) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile
PubChem CID115354838
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile
SMILESCOc1cc(OC)nc(N(C)CCC#N)n1
InChIInChI=1S/C10H14N4O2/c1-14(6-4-5-11)10-12-8(15-2)7-9(13-10)16-3/h7H,4,6H2,1-3H3
InChIKeyNUBSXIWGNZVRSJ-UHFFFAOYSA-N
XLogP0.84
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(4,6-dimethoxypyrimidin-2-yl)-N'-methylethane-1,2-diamine
CID 115355307
N'-(4,6-dimethoxypyrimidin-2-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115355568
N-[2-(2-chloroethoxy)ethyl]-4,6-dimethoxy-N-methylpyrimidin-2-amine
CID 114242641
2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetic acid
CID 115354683
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]acetate
CID 115355509
3-[[4-(4-fluorophenoxy)pyrimidin-2-yl]-methylamino]propanenitrile
CID 133370504
3-[[4-(dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]propanenitrile
CID 80754392
4,6-dimethoxy-N-methyl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 171691462
3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
CID 80726034
3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
CID 115230771
3-[(5,6-diethyl-1,2,4-triazin-3-yl)-methylamino]propanenitrile
CID 105362232
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile (CID 115354838) is 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile is COc1cc(OC)nc(N(C)CCC#N)n1.
What is the InChIKey of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile?
The InChIKey is NUBSXIWGNZVRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-14(6-4-5-11)10-12-8(15-2)7-9(13-10)16-3/h7H,4,6H2,1-3H3.
What are the key properties of 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile?
3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile has a molecular weight of 222.25 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 115354838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).