5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one

C8H9ClF3N3O — CID 137009782

IUPAC5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c1-15(3-2-8(10,11)12)6-5(9)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16)
InChIKeyGBWUOULVDRLWJX-UHFFFAOYSA-N
MW255.63 g/mol
LogP1.81
Rot. Bonds3

About 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one (PubChem CID 137009782) has the molecular formula C8H9ClF3N3O and a molecular weight of 255.63 g/mol. Its IUPAC name is 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
PubChem CID137009782
Molecular FormulaC8H9ClF3N3O
Molecular Weight255.63 g/mol
Exact Mass255.04
IUPAC Name5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H9ClF3N3O/c1-15(3-2-8(10,11)12)6-5(9)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16)
InChIKeyGBWUOULVDRLWJX-UHFFFAOYSA-N
XLogP1.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.63
LogP ≤ 51.81
H-Bond Donors ≤ 51
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
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737820
5-chloro-4-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737825
4-[2-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737826
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136737828
5-chloro-4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737831
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819411
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957
4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957960

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one (CID 137009782) is 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one is CN(CCC(F)(F)F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is GBWUOULVDRLWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3O/c1-15(3-2-8(10,11)12)6-5(9)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 255.63 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137009782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).