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

C9H9BrF3N3O — CID 136971132

IUPAC5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1Br
InChIInChI=1S/C9H9BrF3N3O/c10-6-7(14-4-15-8(6)17)16(5-1-2-5)3-9(11,12)13/h4-5H,1-3H2,(H,14,15,17)
InChIKeyKMSIYALUFKBTQO-UHFFFAOYSA-N
MW312.09 g/mol
LogP2.06
Rot. Bonds3

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

5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971132) has the molecular formula C9H9BrF3N3O and a molecular weight of 312.09 g/mol. Its IUPAC name is 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136971132
Molecular FormulaC9H9BrF3N3O
Molecular Weight312.09 g/mol
Exact Mass310.99
IUPAC Name5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1Br
InChIInChI=1S/C9H9BrF3N3O/c10-6-7(14-4-15-8(6)17)16(5-1-2-5)3-9(11,12)13/h4-5H,1-3H2,(H,14,15,17)
InChIKeyKMSIYALUFKBTQO-UHFFFAOYSA-N
XLogP2.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 52.06
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-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736695
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-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957050
5-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957547
5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957581

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136971132) is 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CC(F)(F)F)C2CC2)c1Br.
What is the InChIKey of 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is KMSIYALUFKBTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3O/c10-6-7(14-4-15-8(6)17)16(5-1-2-5)3-9(11,12)13/h4-5H,1-3H2,(H,14,15,17).
What are the key properties of 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 312.09 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).