5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine

C26H27Cl2FN6O4 — CID 139514559

IUPAC5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(Nc3c(C)cc(N4CCN(C)CC4)cc3[N+](=O)[O-])nc2)c1Cl
InChIInChI=1S/C26H27Cl2FN6O4/c1-15-9-17(34-7-5-33(2)6-8-34)11-19(35(36)37)25(15)32-26-30-13-16(14-31-26)10-18(29)22-23(27)20(38-3)12-21(39-4)24(22)28/h9-14H,5-8H2,1-4H3,(H,30,31,32)/b18-10-
InChIKeyLMMVJILMOHGSPW-ZDLGFXPLSA-N
MW577.44 g/mol
LogP5.98
Rot. Bonds8

About 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine

5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine (PubChem CID 139514559) has the molecular formula C26H27Cl2FN6O4 and a molecular weight of 577.44 g/mol. Its IUPAC name is 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine
PubChem CID139514559
Molecular FormulaC26H27Cl2FN6O4
Molecular Weight577.44 g/mol
Exact Mass576.15
IUPAC Name5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine
SMILESCOc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(Nc3c(C)cc(N4CCN(C)CC4)cc3[N+](=O)[O-])nc2)c1Cl
InChIInChI=1S/C26H27Cl2FN6O4/c1-15-9-17(34-7-5-33(2)6-8-34)11-19(35(36)37)25(15)32-26-30-13-16(14-31-26)10-18(29)22-23(27)20(38-3)12-21(39-4)24(22)28/h9-14H,5-8H2,1-4H3,(H,30,31,32)/b18-10-
InChIKeyLMMVJILMOHGSPW-ZDLGFXPLSA-N
XLogP5.98
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.44
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-(2-methyl-4-morpholin-4-yl-6-nitrophenyl)pyrimidin-2-amine
CID 122604552
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-amine
CID 139514502
5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine
CID 122604662
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
CID 139514557
5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 90164023
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
1-(5-chloro-3-methoxy-2-pyridinyl)-4-methylpiperazine
CID 138561291
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 147850678
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine?
The IUPAC name of 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine (CID 139514559) is 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine is COc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(Nc3c(C)cc(N4CCN(C)CC4)cc3[N+](=O)[O-])nc2)c1Cl.
What is the InChIKey of 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine?
The InChIKey is LMMVJILMOHGSPW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H27Cl2FN6O4/c1-15-9-17(34-7-5-33(2)6-8-34)11-19(35(36)37)25(15)32-26-30-13-16(14-31-26)10-18(29)22-23(27)20(38-3)12-21(39-4)24(22)28/h9-14H,5-8H2,1-4H3,(H,30,31,32)/b18-10-.
What are the key properties of 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine?
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine has a molecular weight of 577.44 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)-6-nitrophenyl]pyrimidin-2-amine is sourced from PubChem (CID 139514559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).