N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C18H14F2N6O3 — CID 22538124

IUPACN-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14F2N6O3/c1-10(27)23-12-3-5-13(6-4-12)24-17-16(26(28)29)18(22-9-21-17)25-15-8-11(19)2-7-14(15)20/h2-9H,1H3,(H,23,27)(H2,21,22,24,25)
InChIKeyMDBJBTCCPBZOMT-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.11
Rot. Bonds6

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

N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22538124) has the molecular formula C18H14F2N6O3 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22538124
Molecular FormulaC18H14F2N6O3
Molecular Weight400.35 g/mol
Exact Mass400.11
IUPAC NameN-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14F2N6O3/c1-10(27)23-12-3-5-13(6-4-12)24-17-16(26(28)29)18(22-9-21-17)25-15-8-11(19)2-7-14(15)20/h2-9H,1H3,(H,23,27)(H2,21,22,24,25)
InChIKeyMDBJBTCCPBZOMT-UHFFFAOYSA-N
XLogP4.11
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.11
H-Bond Donors ≤ 53
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

6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533129
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
N'-[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535812
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464
N-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-amine
CID 22538664

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22538124) is N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(Nc3cc(F)ccc3F)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is MDBJBTCCPBZOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O3/c1-10(27)23-12-3-5-13(6-4-12)24-17-16(26(28)29)18(22-9-21-17)25-15-8-11(19)2-7-14(15)20/h2-9H,1H3,(H,23,27)(H2,21,22,24,25).
What are the key properties of N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 400.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22538124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).