1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde

C18H17FN6O4 — CID 121268984

IUPAC1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
SMILESCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC(C)C)nc1-n1cc(C=O)cn1
InChIInChI=1S/C18H17FN6O4/c1-10(2)29-16-4-13(19)15(25(27)28)5-14(16)22-18-20-6-11(3)17(23-18)24-8-12(9-26)7-21-24/h4-10H,1-3H3,(H,20,22,23)
InChIKeyJAEPOCDMCGSXLD-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.36
Rot. Bonds7

About 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde

1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde (PubChem CID 121268984) has the molecular formula C18H17FN6O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
PubChem CID121268984
Molecular FormulaC18H17FN6O4
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Name1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
SMILESCc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC(C)C)nc1-n1cc(C=O)cn1
InChIInChI=1S/C18H17FN6O4/c1-10(2)29-16-4-13(19)15(25(27)28)5-14(16)22-18-20-6-11(3)17(23-18)24-8-12(9-26)7-21-24/h4-10H,1-3H3,(H,20,22,23)
InChIKeyJAEPOCDMCGSXLD-UHFFFAOYSA-N
XLogP3.36
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
CID 121269200
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666
potassium;hydride;potassiopotassium;propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidine-5-carboxylate
CID 157237730
N-[5-[[4-[4-(azetidin-1-ylmethyl)pyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-2-morpholin-4-yl-4-propan-2-yloxyphenyl]prop-2-enamide
CID 121269214
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
N-(3-fluoro-4-nitrophenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155747190
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 171500458
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
CID 144980945
propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate
CID 130208300
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde (CID 121268984) is 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde is Cc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC(C)C)nc1-n1cc(C=O)cn1.
What is the InChIKey of 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
The InChIKey is JAEPOCDMCGSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O4/c1-10(2)29-16-4-13(19)15(25(27)28)5-14(16)22-18-20-6-11(3)17(23-18)24-8-12(9-26)7-21-24/h4-10H,1-3H3,(H,20,22,23).
What are the key properties of 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde?
1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde has a molecular weight of 400.37 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-5-nitro-2-propan-2-yloxyanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 121268984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).