5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

C7H7BrF3N3O2 — CID 136790770

IUPAC5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)(F)F)c1Br
InChIInChI=1S/C7H7BrF3N3O2/c8-4-5(13-2-14-6(4)16)12-1-3(15)7(9,10)11/h2-3,15H,1H2,(H2,12,13,14,16)
InChIKeyVLDIWFACHPZVDG-UHFFFAOYSA-N
MW302.05 g/mol
LogP0.87
Rot. Bonds3

About 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790770) has the molecular formula C7H7BrF3N3O2 and a molecular weight of 302.05 g/mol. Its IUPAC name is 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790770
Molecular FormulaC7H7BrF3N3O2
Molecular Weight302.05 g/mol
Exact Mass300.97
IUPAC Name5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)(F)F)c1Br
InChIInChI=1S/C7H7BrF3N3O2/c8-4-5(13-2-14-6(4)16)12-1-3(15)7(9,10)11/h2-3,15H,1H2,(H2,12,13,14,16)
InChIKeyVLDIWFACHPZVDG-UHFFFAOYSA-N
XLogP0.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790772
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790781
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136790785
5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849683
5-bromo-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136956026
5-bromo-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136956077
5-bromo-4-(2,3-dihydroxypropylamino)-1H-pyrimidin-6-one
CID 136956914

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790770) is 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is VLDIWFACHPZVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3O2/c8-4-5(13-2-14-6(4)16)12-1-3(15)7(9,10)11/h2-3,15H,1H2,(H2,12,13,14,16).
What are the key properties of 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 302.05 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).