N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

C26H30FN5O — CID 46131275

IUPACN-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C26H30FN5O/c1-17-9-10-24(18(2)15-17)30-26(33)32-13-11-31(12-14-32)25-22(19(3)28-20(4)29-25)16-21-7-5-6-8-23(21)27/h5-10,15H,11-14,16H2,1-4H3,(H,30,33)
InChIKeyFTPOXFWXPUSNSV-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.79
Rot. Bonds4

About N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 46131275) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID46131275
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC NameN-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3F)CC2)c(C)c1
InChIInChI=1S/C26H30FN5O/c1-17-9-10-24(18(2)15-17)30-26(33)32-13-11-31(12-14-32)25-22(19(3)28-20(4)29-25)16-21-7-5-6-8-23(21)27/h5-10,15H,11-14,16H2,1-4H3,(H,30,33)
InChIKeyFTPOXFWXPUSNSV-UHFFFAOYSA-N
XLogP4.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4116051
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286373
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
N-tert-butyl-4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633026
4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286372
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283147
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (CID 46131275) is N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc(C)nc(C)c3Cc3ccccc3F)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is FTPOXFWXPUSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-17-9-10-24(18(2)15-17)30-26(33)32-13-11-31(12-14-32)25-22(19(3)28-20(4)29-25)16-21-7-5-6-8-23(21)27/h5-10,15H,11-14,16H2,1-4H3,(H,30,33).
What are the key properties of N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46131275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).