3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide

C11H17BrN4O2 — CID 136956235

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrN4O2/c1-3-7(2)16-8(17)4-5-13-10-9(12)11(18)15-6-14-10/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyPIAYWDKBAQZULB-UHFFFAOYSA-N
MW317.19 g/mol
LogP1.25
Rot. Bonds6

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide (PubChem CID 136956235) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
PubChem CID136956235
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H17BrN4O2/c1-3-7(2)16-8(17)4-5-13-10-9(12)11(18)15-6-14-10/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyPIAYWDKBAQZULB-UHFFFAOYSA-N
XLogP1.25
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 66308134
3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-cyclopropylpropanamide
CID 66308135
3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-methylpropanamide
CID 66308140
1(6H)-Pyrimidinepropanamide, 5-bromo-N-methyl-6-oxo-
CID 66308300
3-(5-bromo-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 66309357
5-Bromo-6-methyl-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one
CID 66309606
3-(5-bromo-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 66310208
3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 66310259
5-Bromo-3-[3-(propan-2-ylamino)propyl]pyrimidin-4-one
CID 66310395
3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide
CID 114583611
3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 114583659
3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-propan-2-ylpropanamide
CID 114583712

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide (CID 136956235) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
The InChIKey is PIAYWDKBAQZULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-3-7(2)16-8(17)4-5-13-10-9(12)11(18)15-6-14-10/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-butan-2-ylpropanamide has a molecular weight of 317.19 g/mol, XLogP of 1.25, 6 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]-N-butan-2-ylpropanamide is sourced from PubChem (CID 136956235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).