cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone

C23H29N5O3 — CID 91633074

IUPACcyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N5O3/c1-15(2)21-24-16(3)20(14-17-4-8-19(9-5-17)28(30)31)22(25-21)26-10-12-27(13-11-26)23(29)18-6-7-18/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3
InChIKeyBKJZVVCHEJNGPQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.47
Rot. Bonds6

About cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone

cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 91633074) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID91633074
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namecyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N5O3/c1-15(2)21-24-16(3)20(14-17-4-8-19(9-5-17)28(30)31)22(25-21)26-10-12-27(13-11-26)23(29)18-6-7-18/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3
InChIKeyBKJZVVCHEJNGPQ-UHFFFAOYSA-N
XLogP3.47
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.47
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'}

Analyze cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-ethyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83282880
(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122048
[4-[2-butan-2-yl-6-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-cyclobutylmethanone
CID 83280990
N-ethyl-4-[6-methyl-5-[(4-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazine-1-carboxamide
CID 91633100
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 83286328
[4-[2-cyclopropyl-6-methyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83286321
cyclobutyl-[4-[2-cyclopropyl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287672
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
(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
1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844368
[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 83286351

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 91633074) is cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(C(C)C)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BKJZVVCHEJNGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15(2)21-24-16(3)20(14-17-4-8-19(9-5-17)28(30)31)22(25-21)26-10-12-27(13-11-26)23(29)18-6-7-18/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3.
What are the key properties of cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone?
cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 91633074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).