methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate

C17H15Cl2N3O4 — CID 164523428

IUPACmethyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(Cc2nc(Cl)nc(Cl)c2[N+](=O)[O-])CCCc2ccccc21
InChIInChI=1S/C17H15Cl2N3O4/c1-26-15(23)17(8-4-6-10-5-2-3-7-11(10)17)9-12-13(22(24)25)14(18)21-16(19)20-12/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyOGJPTSHMGMPOBA-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.68
Rot. Bonds4

About methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate

methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 164523428) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID164523428
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Namemethyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(Cc2nc(Cl)nc(Cl)c2[N+](=O)[O-])CCCc2ccccc21
InChIInChI=1S/C17H15Cl2N3O4/c1-26-15(23)17(8-4-6-10-5-2-3-7-11(10)17)9-12-13(22(24)25)14(18)21-16(19)20-12/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyOGJPTSHMGMPOBA-UHFFFAOYSA-N
XLogP3.68
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.68
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

4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid
CID 175251806
tert-butyl (2S)-4-[2-chloro-6-[[(1R)-1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164523467
methyl 1'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463415
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402869
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
methyl 1-(cyclopropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 60797313
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83067632
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
methyl 7-methoxy-1-[2-(methylamino)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 70953559
methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 54895148

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 164523428) is methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is COC(=O)C1(Cc2nc(Cl)nc(Cl)c2[N+](=O)[O-])CCCc2ccccc21.
What is the InChIKey of methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is OGJPTSHMGMPOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-26-15(23)17(8-4-6-10-5-2-3-7-11(10)17)9-12-13(22(24)25)14(18)21-16(19)20-12/h2-3,5,7H,4,6,8-9H2,1H3.
What are the key properties of methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate?
methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,6-dichloro-5-nitropyrimidin-4-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 164523428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).