3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile

C10H14BrN5 — CID 80753514

IUPAC3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCCNc1ncc(Br)c(N(C)CCC#N)n1
InChIInChI=1S/C10H14BrN5/c1-3-13-10-14-7-8(11)9(15-10)16(2)6-4-5-12/h7H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKeyNMNFNYOMUHQKIX-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.02
Rot. Bonds5

About 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile

3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 80753514) has the molecular formula C10H14BrN5 and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID80753514
Molecular FormulaC10H14BrN5
Molecular Weight284.16 g/mol
Exact Mass283.04
IUPAC Name3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCCNc1ncc(Br)c(N(C)CCC#N)n1
InChIInChI=1S/C10H14BrN5/c1-3-13-10-14-7-8(11)9(15-10)16(2)6-4-5-12/h7H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKeyNMNFNYOMUHQKIX-UHFFFAOYSA-N
XLogP2.02
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile (CID 80753514) is 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile is CCNc1ncc(Br)c(N(C)CCC#N)n1.
What is the InChIKey of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is NMNFNYOMUHQKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5/c1-3-13-10-14-7-8(11)9(15-10)16(2)6-4-5-12/h7H,3-4,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 284.16 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 80753514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).