(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone

C29H28N4O — CID 100753052

IUPAC(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone
SMILESCc1nc(-c2ccccc2)ncc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H28N4O/c1-22-26(21-30-28(31-22)25-15-9-4-10-16-25)29(34)33-19-17-32(18-20-33)27(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-16,21,27H,17-20H2,1H3
InChIKeyHJXQNROTDIUTDF-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.00
Rot. Bonds5

About (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone

(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone (PubChem CID 100753052) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone
PubChem CID100753052
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone
SMILESCc1nc(-c2ccccc2)ncc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H28N4O/c1-22-26(21-30-28(31-22)25-15-9-4-10-16-25)29(34)33-19-17-32(18-20-33)27(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-16,21,27H,17-20H2,1H3
InChIKeyHJXQNROTDIUTDF-UHFFFAOYSA-N
XLogP5.00
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-2-phenylpyrimidin-5-yl)-thiomorpholin-4-ylmethanone
CID 119062800
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 99635559
(4-methyl-2-phenylpyrimidin-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856145
(4-benzhydrylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 71824945
(4-methyl-2-phenylpyrimidin-5-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 119070432
(4-benzhydrylpiperazin-1-yl)-(5,6-dimethylpyrimidin-4-yl)methanone
CID 146074737
(4-benzhydrylpiperazin-1-yl)-[6-(cyclopropylamino)-3-pyridinyl]methanone
CID 60582399
(3S,4S)-4-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-3-carboxamide
CID 128984238
1-[2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 72939622
2,9-diazaspiro[4.5]decan-2-yl-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 56742818
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone (CID 100753052) is (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone is Cc1nc(-c2ccccc2)ncc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
The InChIKey is HJXQNROTDIUTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c1-22-26(21-30-28(31-22)25-15-9-4-10-16-25)29(34)33-19-17-32(18-20-33)27(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-16,21,27H,17-20H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 100753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).