5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

C18H15ClFN5O2 — CID 59353417

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
SMILESCONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2C)c1
InChIInChI=1S/C18H15ClFN5O2/c1-10-14(11-5-12(8-21-7-11)17(26)25-27-2)9-22-18(23-10)24-13-3-4-16(20)15(19)6-13/h3-9H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyFWOWXQODQJATKF-UHFFFAOYSA-N
MW387.80 g/mol
LogP3.67
Rot. Bonds5

About 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (PubChem CID 59353417) has the molecular formula C18H15ClFN5O2 and a molecular weight of 387.80 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
PubChem CID59353417
Molecular FormulaC18H15ClFN5O2
Molecular Weight387.80 g/mol
Exact Mass387.09
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
SMILESCONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2C)c1
InChIInChI=1S/C18H15ClFN5O2/c1-10-14(11-5-12(8-21-7-11)17(26)25-27-2)9-22-18(23-10)24-13-3-4-16(20)15(19)6-13/h3-9H,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyFWOWXQODQJATKF-UHFFFAOYSA-N
XLogP3.67
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 87528910
5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 162601543
5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 143967320
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 68607454
5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472
ethyl 5-[4-[amino-[(Z)-2-aminoethenyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 143966832
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354050
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (CID 59353417) is 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is CONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2C)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The InChIKey is FWOWXQODQJATKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2/c1-10-14(11-5-12(8-21-7-11)17(26)25-27-2)9-22-18(23-10)24-13-3-4-16(20)15(19)6-13/h3-9H,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide has a molecular weight of 387.80 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is sourced from PubChem (CID 59353417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).