(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone

C28H33FN4O — CID 3384471

IUPAC(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C28H33FN4O/c1-19-25(18-21-7-6-8-24(29)17-21)26(31-20(2)30-19)32-13-15-33(16-14-32)27(34)22-9-11-23(12-10-22)28(3,4)5/h6-12,17H,13-16,18H2,1-5H3
InChIKeyHHTLEFPXKXVOEY-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.08
Rot. Bonds4

About (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 3384471) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID3384471
Molecular FormulaC28H33FN4O
Molecular Weight460.60 g/mol
Exact Mass460.26
IUPAC Name(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1
InChIInChI=1S/C28H33FN4O/c1-19-25(18-21-7-6-8-24(29)17-21)26(31-20(2)30-19)32-13-15-33(16-14-32)27(34)22-9-11-23(12-10-22)28(3,4)5/h6-12,17H,13-16,18H2,1-5H3
InChIKeyHHTLEFPXKXVOEY-UHFFFAOYSA-N
XLogP5.08
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738
(4-tert-butylphenyl)-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4079517
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 3384471) is (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HHTLEFPXKXVOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O/c1-19-25(18-21-7-6-8-24(29)17-21)26(31-20(2)30-19)32-13-15-33(16-14-32)27(34)22-9-11-23(12-10-22)28(3,4)5/h6-12,17H,13-16,18H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 460.60 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 3384471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).