N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide

C22H30N6O4 — CID 46631289

IUPACN-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N6O4/c1-14(2)21-23-15(3)12-20(25-21)27-10-8-26(9-11-27)16(4)22(29)24-18-7-6-17(32-5)13-19(18)28(30)31/h6-7,12-14,16H,8-11H2,1-5H3,(H,24,29)
InChIKeyQZPBTNOEHBYIHC-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.97
Rot. Bonds7

About N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide

N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide (PubChem CID 46631289) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
PubChem CID46631289
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
SMILESCOc1ccc(NC(=O)C(C)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N6O4/c1-14(2)21-23-15(3)12-20(25-21)27-10-8-26(9-11-27)16(4)22(29)24-18-7-6-17(32-5)13-19(18)28(30)31/h6-7,12-14,16H,8-11H2,1-5H3,(H,24,29)
InChIKeyQZPBTNOEHBYIHC-UHFFFAOYSA-N
XLogP2.97
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
N-(4-methoxy-2-nitrophenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 42948093
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 46631297
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134
N-carbamoyl-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631339
(2R)-N-(3-bromophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 25477477
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 120771478
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 42895887
1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504490
(2,5-dimethoxyphenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953730

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide (CID 46631289) is N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide is COc1ccc(NC(=O)C(C)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide?
The InChIKey is QZPBTNOEHBYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-14(2)21-23-15(3)12-20(25-21)27-10-8-26(9-11-27)16(4)22(29)24-18-7-6-17(32-5)13-19(18)28(30)31/h6-7,12-14,16H,8-11H2,1-5H3,(H,24,29).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide?
N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide has a molecular weight of 442.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 46631289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).