N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

C20H20N6O4 — CID 3977213

IUPACN-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccccc1Nc1nc(Nc2ccc(NC(C)=O)cc2)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-12-18(26(28)29)19(24-16-6-4-5-7-17(16)30-3)25-20(21-12)23-15-10-8-14(9-11-15)22-13(2)27/h4-11H,1-3H3,(H,22,27)(H2,21,23,24,25)
InChIKeyCIDBUVKSGOVART-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide

N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 3977213) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID3977213
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccccc1Nc1nc(Nc2ccc(NC(C)=O)cc2)nc(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N6O4/c1-12-18(26(28)29)19(24-16-6-4-5-7-17(16)30-3)25-20(21-12)23-15-10-8-14(9-11-15)22-13(2)27/h4-11H,1-3H3,(H,22,27)(H2,21,23,24,25)
InChIKeyCIDBUVKSGOVART-UHFFFAOYSA-N
XLogP4.15
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23732508
4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 3097075
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 3754215
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
CID 57474633
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
1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532268
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (CID 3977213) is N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is COc1ccccc1Nc1nc(Nc2ccc(NC(C)=O)cc2)nc(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is CIDBUVKSGOVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-12-18(26(28)29)19(24-16-6-4-5-7-17(16)30-3)25-20(21-12)23-15-10-8-14(9-11-15)22-13(2)27/h4-11H,1-3H3,(H,22,27)(H2,21,23,24,25).
What are the key properties of N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 408.42 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 3977213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).