3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile

C10H13BrN4O — CID 136972929

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H13BrN4O/c1-3-15(5-7(2)4-12)9-8(11)10(16)14-6-13-9/h6-7H,3,5H2,1-2H3,(H,13,14,16)
InChIKeyMKIBLLMGCYRXPB-UHFFFAOYSA-N
MW285.15 g/mol
LogP1.52
Rot. Bonds4

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile (PubChem CID 136972929) has the molecular formula C10H13BrN4O and a molecular weight of 285.15 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
PubChem CID136972929
Molecular FormulaC10H13BrN4O
Molecular Weight285.15 g/mol
Exact Mass284.03
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H13BrN4O/c1-3-15(5-7(2)4-12)9-8(11)10(16)14-6-13-9/h6-7H,3,5H2,1-2H3,(H,13,14,16)
InChIKeyMKIBLLMGCYRXPB-UHFFFAOYSA-N
XLogP1.52
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
CID 137007634
3-[(5-bromopyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 66343198
3-[ethyl-(3-methylpyrazin-2-yl)amino]-2-methylpropanenitrile
CID 83065176
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
5-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
5-bromo-4-[2-(methylamino)ethyl-propylamino]-1H-pyrimidin-6-one
CID 137008107
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
4-[(3-amino-2-methylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136972771
3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile
CID 114055957
3-[[5-(bromomethyl)-3-methyl-2-pyridinyl]-ethylamino]-2-methylpropanenitrile
CID 107081792
3-[(3,5-difluoro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 112675420
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile (CID 136972929) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile?
The InChIKey is MKIBLLMGCYRXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O/c1-3-15(5-7(2)4-12)9-8(11)10(16)14-6-13-9/h6-7H,3,5H2,1-2H3,(H,13,14,16).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile has a molecular weight of 285.15 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 136972929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).