5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one

C9H11BrF3N3O — CID 136971135

IUPAC5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrF3N3O/c1-2-3-16(4-9(11,12)13)7-6(10)8(17)15-5-14-7/h5H,2-4H2,1H3,(H,14,15,17)
InChIKeyAQYQYWCWUHYGTG-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.31
Rot. Bonds4

About 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971135) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971135
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H11BrF3N3O/c1-2-3-16(4-9(11,12)13)7-6(10)8(17)15-5-14-7/h5H,2-4H2,1H3,(H,14,15,17)
InChIKeyAQYQYWCWUHYGTG-UHFFFAOYSA-N
XLogP2.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728228
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728237
5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737794
5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737801
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
5-bromo-4-[2-bromoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737822
5-bromo-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737827
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737830
5-bromo-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737833
5-bromo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786688
5-bromo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819413

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136971135) is 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is CCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is AQYQYWCWUHYGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-2-3-16(4-9(11,12)13)7-6(10)8(17)15-5-14-7/h5H,2-4H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 314.11 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).