N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine

C22H18N4O4 — CID 3113552

IUPACN-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
SMILESCOc1ccccc1Nc1nc(Oc2ccc3ccccc3c2)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4/c1-14-20(26(27)28)21(24-18-9-5-6-10-19(18)29-2)25-22(23-14)30-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3,(H,23,24,25)
InChIKeyQGGJWLAWDRRLDF-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.39
Rot. Bonds6

About N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine

N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine (PubChem CID 3113552) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
PubChem CID3113552
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
SMILESCOc1ccccc1Nc1nc(Oc2ccc3ccccc3c2)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4/c1-14-20(26(27)28)21(24-18-9-5-6-10-19(18)29-2)25-22(23-14)30-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3,(H,23,24,25)
InChIKeyQGGJWLAWDRRLDF-UHFFFAOYSA-N
XLogP5.39
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.39
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'}

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Related Compounds

2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 3097075
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23732508
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
CID 57474633
1-(4-chloro-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl)-3-(2-methoxyphenyl)urea
CID 11212355
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine (CID 3113552) is N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine is COc1ccccc1Nc1nc(Oc2ccc3ccccc3c2)nc(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The InChIKey is QGGJWLAWDRRLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14-20(26(27)28)21(24-18-9-5-6-10-19(18)29-2)25-22(23-14)30-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,1-2H3,(H,23,24,25).
What are the key properties of N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine has a molecular weight of 402.41 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).