(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one

C26H37N5O3 — CID 93122048

IUPAC(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37N5O3/c1-18(17-26(4,5)6)15-24(32)29-11-13-30(14-12-29)25-23(19(2)27-20(3)28-25)16-21-7-9-22(10-8-21)31(33)34/h7-10,18H,11-17H2,1-6H3/t18-/m0/s1
InChIKeyDJFKUHPHIXCMCP-SFHVURJKSA-N
MW467.61 g/mol
LogP4.70
Rot. Bonds7

About (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one

(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 93122048) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID93122048
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37N5O3/c1-18(17-26(4,5)6)15-24(32)29-11-13-30(14-12-29)25-23(19(2)27-20(3)28-25)16-21-7-9-22(10-8-21)31(33)34/h7-10,18H,11-17H2,1-6H3/t18-/m0/s1
InChIKeyDJFKUHPHIXCMCP-SFHVURJKSA-N
XLogP4.70
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 93122049
(3S)-1-[4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122039
(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122051
(3S)-1-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122025
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 91633074
(2,4-dimethoxyphenyl)-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802089
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93226066
(2-chloro-4-nitrophenyl)-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3704563
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 93122048) is (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)n1.
What is the InChIKey of (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is DJFKUHPHIXCMCP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-18(17-26(4,5)6)15-24(32)29-11-13-30(14-12-29)25-23(19(2)27-20(3)28-25)16-21-7-9-22(10-8-21)31(33)34/h7-10,18H,11-17H2,1-6H3/t18-/m0/s1.
What are the key properties of (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 467.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 93122048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).