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

C9H13F3N4O — CID 136932129

IUPAC4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N(CCN)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F3N4O/c1-6-14-7(4-8(17)15-6)16(3-2-13)5-9(10,11)12/h4H,2-3,5,13H2,1H3,(H,14,15,17)
InChIKeyOXJKQJBMEAFROH-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.41
Rot. Bonds4

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

4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136932129) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136932129
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N(CCN)CC(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H13F3N4O/c1-6-14-7(4-8(17)15-6)16(3-2-13)5-9(10,11)12/h4H,2-3,5,13H2,1H3,(H,14,15,17)
InChIKeyOXJKQJBMEAFROH-UHFFFAOYSA-N
XLogP0.41
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 63794380
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604180
4-(difluoromethyl)-2-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136103145
2-(methylaminomethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103160
4-(difluoromethyl)-2-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 136103314
2-(ethylaminomethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103352
4-(difluoromethyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136103395
2-[(propan-2-ylamino)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103429
2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136130860
4-piperazin-1-yl-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136327232
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136932129) is 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(N(CCN)CC(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OXJKQJBMEAFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-6-14-7(4-8(17)15-6)16(3-2-13)5-9(10,11)12/h4H,2-3,5,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 250.22 g/mol, XLogP of 0.41, 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]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136932129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).