4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one

C21H28F2N4O — CID 135876524

IUPAC4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one
SMILESCC1CCCCN1CCN(C)Cc1cccc(-c2nc(C(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H28F2N4O/c1-15-6-3-4-9-27(15)11-10-26(2)14-16-7-5-8-17(12-16)21-24-18(20(22)23)13-19(28)25-21/h5,7-8,12-13,15,20H,3-4,6,9-11,14H2,1-2H3,(H,24,25,28)
InChIKeyVSDOPKKOCNLQQQ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.68
Rot. Bonds7

About 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one

4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 135876524) has the molecular formula C21H28F2N4O and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one
PubChem CID135876524
Molecular FormulaC21H28F2N4O
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one
SMILESCC1CCCCN1CCN(C)Cc1cccc(-c2nc(C(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C21H28F2N4O/c1-15-6-3-4-9-27(15)11-10-26(2)14-16-7-5-8-17(12-16)21-24-18(20(22)23)13-19(28)25-21/h5,7-8,12-13,15,20H,3-4,6,9-11,14H2,1-2H3,(H,24,25,28)
InChIKeyVSDOPKKOCNLQQQ-UHFFFAOYSA-N
XLogP3.68
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-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

6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280
6-Methyl-2-(3-methylphenyl)pyrimidin-4-ol
CID 135472983
2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4(3H)-one
CID 135414578
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
6-[(4S)-5,5-bis(4-fluorophenyl)-4-methyl-1,4-dihydroimidazol-2-yl]-1H-pyridin-2-one
CID 54587389
US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one (CID 135876524) is 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one is CC1CCCCN1CCN(C)Cc1cccc(-c2nc(C(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is VSDOPKKOCNLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O/c1-15-6-3-4-9-27(15)11-10-26(2)14-16-7-5-8-17(12-16)21-24-18(20(22)23)13-19(28)25-21/h5,7-8,12-13,15,20H,3-4,6,9-11,14H2,1-2H3,(H,24,25,28).
What are the key properties of 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one?
4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 390.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[3-[[methyl-[2-(2-methylpiperidin-1-yl)ethyl]amino]methyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135876524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).