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

C7H9BrF2N4O — CID 136979147

IUPAC4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCC(F)(F)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrF2N4O/c8-4-5(13-3-14-6(4)15)12-2-7(9,10)1-11/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyFEEXTHIUWRMHOS-UHFFFAOYSA-N
MW283.08 g/mol
LogP0.54
Rot. Bonds4

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

4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979147) has the molecular formula C7H9BrF2N4O and a molecular weight of 283.08 g/mol. Its IUPAC name is 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136979147
Molecular FormulaC7H9BrF2N4O
Molecular Weight283.08 g/mol
Exact Mass281.99
IUPAC Name4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCC(F)(F)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H9BrF2N4O/c8-4-5(13-3-14-6(4)15)12-2-7(9,10)1-11/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyFEEXTHIUWRMHOS-UHFFFAOYSA-N
XLogP0.54
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-bromoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737822
5-bromo-4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737830
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
5-bromo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955983
5-bromo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956609
5-bromo-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136957013
5-bromo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957050
5-bromo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957056
5-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957547

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one (CID 136979147) is 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one is NCC(F)(F)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is FEEXTHIUWRMHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2N4O/c8-4-5(13-3-14-6(4)15)12-2-7(9,10)1-11/h3H,1-2,11H2,(H2,12,13,14,15).
What are the key properties of 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one?
4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 283.08 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-difluoropropyl)amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).