1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde

C21H23N7O5 — CID 121269115

IUPAC1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2nc(C)c(C=O)c2C)n1
InChIInChI=1S/C21H23N7O5/c1-13-15(12-29)14(2)27(25-13)20-4-5-22-21(24-20)23-16-10-18(28(30)31)17(11-19(16)32-3)26-6-8-33-9-7-26/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyLYWWFRNJBLOVLP-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.59
Rot. Bonds7

About 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 121269115) has the molecular formula C21H23N7O5 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID121269115
Molecular FormulaC21H23N7O5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Name1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2nc(C)c(C=O)c2C)n1
InChIInChI=1S/C21H23N7O5/c1-13-15(12-29)14(2)27(25-13)20-4-5-22-21(24-20)23-16-10-18(28(30)31)17(11-19(16)32-3)26-6-8-33-9-7-26/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyLYWWFRNJBLOVLP-UHFFFAOYSA-N
XLogP2.59
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde
CID 175394658
[1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-4-phenylpyrazol-3-yl]methanol
CID 147848799
methyl 3-methyl-1-[2-(4-morpholin-4-yl-3-nitroanilino)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 151544621
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
tert-butyl N-[3-[[5-chloro-2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]carbamate
CID 163289053
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-nitroanilino]-5-methylpyrimidin-4-yl]pyrazole-4-carbaldehyde
CID 121269200
1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine
CID 162691973
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
CID 168838602
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
CID 126667184

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 121269115) is 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde is COc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Nc1nccc(-n2nc(C)c(C=O)c2C)n1.
What is the InChIKey of 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is LYWWFRNJBLOVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5/c1-13-15(12-29)14(2)27(25-13)20-4-5-22-21(24-20)23-16-10-18(28(30)31)17(11-19(16)32-3)26-6-8-33-9-7-26/h4-5,10-12H,6-9H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 453.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 121269115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).