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

C8H10ClF3N4O — CID 136728233

IUPAC4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClF3N4O/c9-5-6(14-4-15-7(5)17)16(2-1-13)3-8(10,11)12/h4H,1-3,13H2,(H,14,15,17)
InChIKeyDQIYSDHHHOVQGN-UHFFFAOYSA-N
MW270.64 g/mol
LogP0.75
Rot. Bonds4

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

4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136728233) has the molecular formula C8H10ClF3N4O and a molecular weight of 270.64 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136728233
Molecular FormulaC8H10ClF3N4O
Molecular Weight270.64 g/mol
Exact Mass270.05
IUPAC Name4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClF3N4O/c9-5-6(14-4-15-7(5)17)16(2-1-13)3-8(10,11)12/h4H,1-3,13H2,(H,14,15,17)
InChIKeyDQIYSDHHHOVQGN-UHFFFAOYSA-N
XLogP0.75
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114582754
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 114583182
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728230
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728231
5-amino-4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728232
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728238
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728239
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-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136728233) is 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one is NCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is DQIYSDHHHOVQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N4O/c9-5-6(14-4-15-7(5)17)16(2-1-13)3-8(10,11)12/h4H,1-3,13H2,(H,14,15,17).
What are the key properties of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 270.64 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136728233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).