6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one

C27H25N5O3 — CID 167440252

IUPAC6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)cc(-c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)[nH]1
InChIInChI=1S/C27H25N5O3/c33-27-28-25(21-4-2-1-3-5-21)18-26(29-27)22-8-6-20(7-9-22)19-30-14-16-31(17-15-30)23-10-12-24(13-11-23)32(34)35/h1-13,18H,14-17,19H2,(H,28,29,33)
InChIKeyIZTZKWMCSACSES-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.33
Rot. Bonds6

About 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one

6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one (PubChem CID 167440252) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
PubChem CID167440252
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
SMILESO=c1nc(-c2ccccc2)cc(-c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)[nH]1
InChIInChI=1S/C27H25N5O3/c33-27-28-25(21-4-2-1-3-5-21)18-26(29-27)22-8-6-20(7-9-22)19-30-14-16-31(17-15-30)23-10-12-24(13-11-23)32(34)35/h1-13,18H,14-17,19H2,(H,28,29,33)
InChIKeyIZTZKWMCSACSES-UHFFFAOYSA-N
XLogP4.33
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 126494855
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
The IUPAC name of 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one (CID 167440252) is 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
The canonical SMILES for 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one is O=c1nc(-c2ccccc2)cc(-c2ccc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)[nH]1.
What is the InChIKey of 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
The InChIKey is IZTZKWMCSACSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c33-27-28-25(21-4-2-1-3-5-21)18-26(29-27)22-8-6-20(7-9-22)19-30-14-16-31(17-15-30)23-10-12-24(13-11-23)32(34)35/h1-13,18H,14-17,19H2,(H,28,29,33).
What are the key properties of 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one?
6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one has a molecular weight of 467.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one is sourced from PubChem (CID 167440252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).