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

C18H17N5O4 — CID 3284100

IUPAC2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
SMILESCOc1ccc(Nc2nc(Nc3ccccc3O)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O4/c1-11-16(23(25)26)17(20-12-7-9-13(27-2)10-8-12)22-18(19-11)21-14-5-3-4-6-15(14)24/h3-10,24H,1-2H3,(H2,19,20,21,22)
InChIKeyWLLZMHHKOWKKPA-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.89
Rot. Bonds6

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

2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol (PubChem CID 3284100) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
PubChem CID3284100
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
SMILESCOc1ccc(Nc2nc(Nc3ccccc3O)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O4/c1-11-16(23(25)26)17(20-12-7-9-13(27-2)10-8-12)22-18(19-11)21-14-5-3-4-6-15(14)24/h3-10,24H,1-2H3,(H2,19,20,21,22)
InChIKeyWLLZMHHKOWKKPA-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2973185
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 3097075
2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
CID 57474633
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
2-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]-4-methylphenol
CID 71691173

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
The IUPAC name of 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol (CID 3284100) is 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol is COc1ccc(Nc2nc(Nc3ccccc3O)nc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
The InChIKey is WLLZMHHKOWKKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-11-16(23(25)26)17(20-12-7-9-13(27-2)10-8-12)22-18(19-11)21-14-5-3-4-6-15(14)24/h3-10,24H,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol?
2-[[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 2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 3284100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).