4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol

C18H17N5O4 — CID 4312871

IUPAC4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
SMILESCOc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O4/c1-11-16(23(25)26)17(20-12-5-9-15(27-2)10-6-12)22-18(19-11)21-13-3-7-14(24)8-4-13/h3-10,24H,1-2H3,(H2,19,20,21,22)
InChIKeyGGXVNNMIRNKRRX-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.89
Rot. Bonds6

About 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol

4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol (PubChem CID 4312871) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
PubChem CID4312871
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
SMILESCOc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O4/c1-11-16(23(25)26)17(20-12-5-9-15(27-2)10-6-12)22-18(19-11)21-13-3-7-14(24)8-4-13/h3-10,24H,1-2H3,(H2,19,20,21,22)
InChIKeyGGXVNNMIRNKRRX-UHFFFAOYSA-N
XLogP3.89
TPSA122.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol 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

2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2973185
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 3754215
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
4-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]phenol
CID 54556640
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857645
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857886
2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol (CID 4312871) is 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol is COc1ccc(Nc2nc(Nc3ccc(O)cc3)nc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
The InChIKey is GGXVNNMIRNKRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-11-16(23(25)26)17(20-12-5-9-15(27-2)10-6-12)22-18(19-11)21-13-3-7-14(24)8-4-13/h3-10,24H,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol has a molecular weight of 367.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 4312871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).