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

C8H8Br2F3N3O — CID 136737830

IUPAC5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1Br
InChIInChI=1S/C8H8Br2F3N3O/c9-1-2-16(3-8(11,12)13)6-5(10)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeyZFDIKDWXDNFBOK-UHFFFAOYSA-N
MW378.97 g/mol
LogP2.30
Rot. Bonds4

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

5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136737830) has the molecular formula C8H8Br2F3N3O and a molecular weight of 378.97 g/mol. Its IUPAC name is 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136737830
Molecular FormulaC8H8Br2F3N3O
Molecular Weight378.97 g/mol
Exact Mass376.90
IUPAC Name5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1Br
InChIInChI=1S/C8H8Br2F3N3O/c9-1-2-16(3-8(11,12)13)6-5(10)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17)
InChIKeyZFDIKDWXDNFBOK-UHFFFAOYSA-N
XLogP2.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-chloro-1H-pyrimidin-6-one
CID 136737820
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-chloro-1H-pyrimidin-6-one
CID 136737828
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136737830) is 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCBr)CC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is ZFDIKDWXDNFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br2F3N3O/c9-1-2-16(3-8(11,12)13)6-5(10)7(17)15-4-14-6/h4H,1-3H2,(H,14,15,17).
What are the key properties of 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 378.97 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136737830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).