1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine

C18H22FN5O3 — CID 133336149

IUPAC1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2CCN(c3cc(C)nc(C)n3)CC2)c1
InChIInChI=1S/C18H22FN5O3/c1-11-8-17(21-12(2)20-11)23-6-4-13(5-7-23)22-16-10-14(27-3)9-15(19)18(16)24(25)26/h8-10,13,22H,4-7H2,1-3H3
InChIKeyVZQTXJAFRBTHAA-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.23
Rot. Bonds5

About 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine

1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine (PubChem CID 133336149) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
PubChem CID133336149
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2CCN(c3cc(C)nc(C)n3)CC2)c1
InChIInChI=1S/C18H22FN5O3/c1-11-8-17(21-12(2)20-11)23-6-4-13(5-7-23)22-16-10-14(27-3)9-15(19)18(16)24(25)26/h8-10,13,22H,4-7H2,1-3H3
InChIKeyVZQTXJAFRBTHAA-UHFFFAOYSA-N
XLogP3.23
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
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'}

Analyze 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133343808
1-(2,6-dimethylpyrimidin-4-yl)-N-(2-fluorophenyl)piperidin-4-amine
CID 133330878
1-(2,6-dimethylpyrimidin-4-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133336093
N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133340517
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-nitropyridin-2-amine
CID 133336336
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 5303878
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133336279
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170
N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine
CID 133430448
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3,5-difluorobenzonitrile
CID 133336137
4-[4-(4-fluorophenoxy)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 133345860

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine (CID 133336149) is 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine is COc1cc(F)c([N+](=O)[O-])c(NC2CCN(c3cc(C)nc(C)n3)CC2)c1.
What is the InChIKey of 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The InChIKey is VZQTXJAFRBTHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-11-8-17(21-12(2)20-11)23-6-4-13(5-7-23)22-16-10-14(27-3)9-15(19)18(16)24(25)26/h8-10,13,22H,4-7H2,1-3H3.
What are the key properties of 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine has a molecular weight of 375.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 133336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).