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

C9H14F2N4O — CID 136728229

IUPAC4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N(CCN)CC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H14F2N4O/c1-6-13-8(4-9(16)14-6)15(3-2-12)5-7(10)11/h4,7H,2-3,5,12H2,1H3,(H,13,14,16)
InChIKeyDJTMZOUPJLCVFD-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.11
Rot. Bonds5

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

4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136728229) has the molecular formula C9H14F2N4O and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136728229
Molecular FormulaC9H14F2N4O
Molecular Weight232.23 g/mol
Exact Mass232.11
IUPAC Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N(CCN)CC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H14F2N4O/c1-6-13-8(4-9(16)14-6)15(3-2-12)5-7(10)11/h4,7H,2-3,5,12H2,1H3,(H,13,14,16)
InChIKeyDJTMZOUPJLCVFD-UHFFFAOYSA-N
XLogP0.11
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.11
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]-1H-pyrimidin-6-one
CID 136728230

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136728229) is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(N(CCN)CC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is DJTMZOUPJLCVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O/c1-6-13-8(4-9(16)14-6)15(3-2-12)5-7(10)11/h4,7H,2-3,5,12H2,1H3,(H,13,14,16).
What are the key properties of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 232.23 g/mol, XLogP of 0.11, 5 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-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136728229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).