2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

C15H24F2N4O — CID 137186875

IUPAC2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC[C@@H]1CN([C@@H](C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F
InChIInChI=1S/C15H24F2N4O/c1-4-12-8-20(5-6-21(12)9-13(16)17)11(3)15-18-10(2)7-14(22)19-15/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,19,22)/t11-,12+/m0/s1
InChIKeyKWMFCERWIHCLQQ-NWDGAFQWSA-N
MW314.38 g/mol
LogP1.80
Rot. Bonds5

About 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137186875) has the molecular formula C15H24F2N4O and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137186875
Molecular FormulaC15H24F2N4O
Molecular Weight314.38 g/mol
Exact Mass314.19
IUPAC Name2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCC[C@@H]1CN([C@@H](C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F
InChIInChI=1S/C15H24F2N4O/c1-4-12-8-20(5-6-21(12)9-13(16)17)11(3)15-18-10(2)7-14(22)19-15/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,19,22)/t11-,12+/m0/s1
InChIKeyKWMFCERWIHCLQQ-NWDGAFQWSA-N
XLogP1.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135472863
2-Isopropyl-6-(piperidinomethyl)-4-pyrimidinol
CID 135472879
2-isopropyl-6-[(2-methylpiperidino)methyl]-4(3H)-pyrimidinone
CID 136046574
6-[(4-cyclohexylpiperazino)methyl]-2-isopropyl-4(3H)-pyrimidinone
CID 136087957
2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-4-methyl-1H-pyrimidin-6-one
CID 136896441
2-[1-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137097419
3-(3-Amino-1,1,1-trifluoropropan-2-yl)-2,6-dimethylpyrimidin-4-one
CID 63769503
2,6-Dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 63794380
7-Amino-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83895447
9-Amino-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83895449
2-(Difluoromethyl)-4H,6H,7H,8H,9H-pyrimido[1,2-a]piperazin-4-one
CID 125449552
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (CID 137186875) is 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is CC[C@@H]1CN([C@@H](C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F.
What is the InChIKey of 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KWMFCERWIHCLQQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24F2N4O/c1-4-12-8-20(5-6-21(12)9-13(16)17)11(3)15-18-10(2)7-14(22)19-15/h7,11-13H,4-6,8-9H2,1-3H3,(H,18,19,22)/t11-,12+/m0/s1.
What are the key properties of 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 314.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3R)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137186875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).