3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide

C9H13BrN4O2 — CID 136671882

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN4O2/c1-9(2,3-5(11)15)14-7-6(10)8(16)13-4-12-7/h4H,3H2,1-2H3,(H2,11,15)(H2,12,13,14,16)
InChIKeyQKRXGJNXSMXUJN-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.60
Rot. Bonds4

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide (PubChem CID 136671882) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
PubChem CID136671882
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H13BrN4O2/c1-9(2,3-5(11)15)14-7-6(10)8(16)13-4-12-7/h4H,3H2,1-2H3,(H2,11,15)(H2,12,13,14,16)
InChIKeyQKRXGJNXSMXUJN-UHFFFAOYSA-N
XLogP0.60
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-7H-purin-6-yl)amino]-3-methylbutanamide
CID 114143219
4-[(4-amino-2,2-dimethylbutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136857340
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087
4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
3-[(3-amino-5-bromo-2-pyridinyl)amino]-3-methylbutanamide
CID 106095644
3-[(5-bromo-3-chloro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097078
3-methyl-3-[[2-(propylamino)-7H-purin-6-yl]amino]butanamide
CID 106098807
3-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-3-methylbutanamide
CID 106098030
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
4-(4-aminobutylamino)-5-bromo-1H-pyrimidin-6-one
CID 136973374
4-[(2-amino-3-ethylpentyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136817755
5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide (CID 136671882) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
The InChIKey is QKRXGJNXSMXUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-9(2,3-5(11)15)14-7-6(10)8(16)13-4-12-7/h4H,3H2,1-2H3,(H2,11,15)(H2,12,13,14,16).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide has a molecular weight of 289.13 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 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)amino]-3-methylbutanamide is sourced from PubChem (CID 136671882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).