2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide

C23H21FN4O3 — CID 90331277

IUPAC2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide
SMILESCC(C)=CC(=O)c1ccccc1Oc1nc(Nc2ccc(F)cc2C)ncc1C(N)=O
InChIInChI=1S/C23H21FN4O3/c1-13(2)10-19(29)16-6-4-5-7-20(16)31-22-17(21(25)30)12-26-23(28-22)27-18-9-8-15(24)11-14(18)3/h4-12H,1-3H3,(H2,25,30)(H,26,27,28)
InChIKeyXRZZTPWCIPAFSM-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.71
Rot. Bonds7

About 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide

2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 90331277) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide
PubChem CID90331277
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide
SMILESCC(C)=CC(=O)c1ccccc1Oc1nc(Nc2ccc(F)cc2C)ncc1C(N)=O
InChIInChI=1S/C23H21FN4O3/c1-13(2)10-19(29)16-6-4-5-7-20(16)31-22-17(21(25)30)12-26-23(28-22)27-18-9-8-15(24)11-14(18)3/h4-12H,1-3H3,(H2,25,30)(H,26,27,28)
InChIKeyXRZZTPWCIPAFSM-UHFFFAOYSA-N
XLogP4.71
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(4-fluoro-2-methylphenyl)-4-methoxypyrimidin-2-amine
CID 106998688
1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
CID 122634985
2-[5-chloro-2-(ethylamino)pyrimidin-4-yl]oxybenzamide
CID 80862531
1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
2-[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy-N-methylbenzamide
CID 118908133
2-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzamide
CID 163209589
N-(2-carbamoylphenyl)-4-fluoro-2-methylbenzamide
CID 115745249
ethyl 4-(4-fluoro-2-methylanilino)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 164529846
6-chloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 164529757
2-amino-5-(4-fluoro-2-methylphenoxy)pyridine-4-carboxamide
CID 114195706
2-[2-(5-fluoro-2-methylanilino)-2-oxoethoxy]benzamide
CID 18100358

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide (CID 90331277) is 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide is CC(C)=CC(=O)c1ccccc1Oc1nc(Nc2ccc(F)cc2C)ncc1C(N)=O.
What is the InChIKey of 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide?
The InChIKey is XRZZTPWCIPAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-13(2)10-19(29)16-6-4-5-7-20(16)31-22-17(21(25)30)12-26-23(28-22)27-18-9-8-15(24)11-14(18)3/h4-12H,1-3H3,(H2,25,30)(H,26,27,28).
What are the key properties of 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide?
2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylanilino)-4-[2-(3-methylbut-2-enoyl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 90331277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).