5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one

C8H9ClF3N3O — CID 136786686

IUPAC5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CC(F)(F)F)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c1-4(2-8(10,11)12)15-6-5(9)7(16)14-3-13-6/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyDUAOHZLTHJZQDI-UHFFFAOYSA-N
MW255.63 g/mol
LogP2.18
Rot. Bonds3

About 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136786686) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136786686
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CC(F)(F)F)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c1-4(2-8(10,11)12)15-6-5(9)7(16)14-3-13-6/h3-4H,2H2,1H3,(H2,13,14,15,16)
InChIKeyDUAOHZLTHJZQDI-UHFFFAOYSA-N
XLogP2.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
5-chloro-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736700
5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786693
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819411
5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971131
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971137
5-chloro-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136973714
5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136975605
5-chloro-4-(2,2-difluoroethylamino)-1H-pyrimidin-6-one
CID 136976579

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one (CID 136786686) is 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is CC(CC(F)(F)F)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is DUAOHZLTHJZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c1-4(2-8(10,11)12)15-6-5(9)7(16)14-3-13-6/h3-4H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 255.63 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).