1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol

C19H24ClN5O5 — CID 171532386

IUPAC1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol
SMILESCOC1(C)CN(c2nc(OCC(C)(C)O)nc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H24ClN5O5/c1-18(2,26)11-30-17-22-15(21-13-7-5-12(20)6-8-13)14(25(27)28)16(23-17)24-9-19(3,10-24)29-4/h5-8,26H,9-11H2,1-4H3,(H,21,22,23)
InChIKeyWJDRZKRZOAZYHG-UHFFFAOYSA-N
MW437.88 g/mol
LogP3.16
Rot. Bonds8

About 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol

1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol (PubChem CID 171532386) has the molecular formula C19H24ClN5O5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol
PubChem CID171532386
Molecular FormulaC19H24ClN5O5
Molecular Weight437.88 g/mol
Exact Mass437.15
IUPAC Name1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol
SMILESCOC1(C)CN(c2nc(OCC(C)(C)O)nc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H24ClN5O5/c1-18(2,26)11-30-17-22-15(21-13-7-5-12(20)6-8-13)14(25(27)28)16(23-17)24-9-19(3,10-24)29-4/h5-8,26H,9-11H2,1-4H3,(H,21,22,23)
InChIKeyWJDRZKRZOAZYHG-UHFFFAOYSA-N
XLogP3.16
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide
CID 171532494
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile
CID 171532478
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125493917
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23493662
6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 2846942
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol (CID 171532386) is 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol is COC1(C)CN(c2nc(OCC(C)(C)O)nc(Nc3ccc(Cl)cc3)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol?
The InChIKey is WJDRZKRZOAZYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O5/c1-18(2,26)11-30-17-22-15(21-13-7-5-12(20)6-8-13)14(25(27)28)16(23-17)24-9-19(3,10-24)29-4/h5-8,26H,9-11H2,1-4H3,(H,21,22,23).
What are the key properties of 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol?
1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol has a molecular weight of 437.88 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 171532386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).