2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine

C17H21N5O3 — CID 97306567

IUPAC2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
SMILESCOc1cccc([C@H](C)N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C17H21N5O3/c1-13(14-4-3-5-16(10-14)25-2)20-6-8-21(9-7-20)17-18-11-15(12-19-17)22(23)24/h3-5,10-13H,6-9H2,1-2H3/t13-/m0/s1
InChIKeyFWUXOUCTLMBDAC-ZDUSSCGKSA-N
MW343.39 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine

2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine (PubChem CID 97306567) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
PubChem CID97306567
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
SMILESCOc1cccc([C@H](C)N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C17H21N5O3/c1-13(14-4-3-5-16(10-14)25-2)20-6-8-21(9-7-20)17-18-11-15(12-19-17)22(23)24/h3-5,10-13H,6-9H2,1-2H3/t13-/m0/s1
InChIKeyFWUXOUCTLMBDAC-ZDUSSCGKSA-N
XLogP2.28
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133299660
1-[4-(difluoromethylsulfonyl)phenyl]-4-[1-(3-methoxyphenyl)ethyl]piperazine
CID 133299610
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
(6-fluoro-3-pyridinyl)-[4-[(1R)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 96568758
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
1-(benzenesulfonyl)-4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazine
CID 95760565
1-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 124606516
1-[1-(3-methoxyphenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 122133686
2-(3-methoxyphenyl)-2-(5-nitro-2-pyridinyl)acetonitrile
CID 82092785
3-(methoxymethyl)-5-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
CID 129471048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine?
The IUPAC name of 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine (CID 97306567) is 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine is COc1cccc([C@H](C)N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine?
The InChIKey is FWUXOUCTLMBDAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13(14-4-3-5-16(10-14)25-2)20-6-8-21(9-7-20)17-18-11-15(12-19-17)22(23)24/h3-5,10-13H,6-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine?
2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine has a molecular weight of 343.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 97306567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).