2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine

C17H18N4O2 — CID 18763592

IUPAC2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(/C=C/c2cccc([N+](=O)[O-])c2)cc(N2CCCC2)n1
InChIInChI=1S/C17H18N4O2/c1-13-18-15(12-17(19-13)20-9-2-3-10-20)8-7-14-5-4-6-16(11-14)21(22)23/h4-8,11-12H,2-3,9-10H2,1H3/b8-7+
InChIKeyRBYVJIIMVDIHOG-BQYQJAHWSA-N
MW310.36 g/mol
LogP3.46
Rot. Bonds4

About 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine

2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine (PubChem CID 18763592) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
PubChem CID18763592
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(/C=C/c2cccc([N+](=O)[O-])c2)cc(N2CCCC2)n1
InChIInChI=1S/C17H18N4O2/c1-13-18-15(12-17(19-13)20-9-2-3-10-20)8-7-14-5-4-6-16(11-14)21(22)23/h4-8,11-12H,2-3,9-10H2,1H3/b8-7+
InChIKeyRBYVJIIMVDIHOG-BQYQJAHWSA-N
XLogP3.46
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-nitrobenzamide
CID 46267970
2-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridine
CID 59825455
N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3097051
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 142998023
2-methyl-3-[(E)-2-(3-nitrophenyl)ethenyl]quinoxaline
CID 5298402
2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine
CID 175736488
1-(3-nitrophenyl)pyrrolidine
CID 698267
(E)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 27898811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine (CID 18763592) is 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine is Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)cc(N2CCCC2)n1.
What is the InChIKey of 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is RBYVJIIMVDIHOG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-13-18-15(12-17(19-13)20-9-2-3-10-20)8-7-14-5-4-6-16(11-14)21(22)23/h4-8,11-12H,2-3,9-10H2,1H3/b8-7+.
What are the key properties of 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 310.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 18763592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).